REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3pdn_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPLKVEKFAT ANRGNGLRAV TPLRPGELLF RSDPLAYTVC KGSRGVVCDR DATA SEQUENCE CLLGKEKLMR CSQCRVAKYC SAKCQKKAWP DHKRECKCLK SCKPRYPPDS DATA SEQUENCE VRLLGRVVFK LMDGAPSESE KLYSFYDLES NINKLTEDRK EGLRQLVMTF DATA SEQUENCE QHFMREEIQD ASQLPPAFDL FEAFAKVICN SFTICNAEMQ EVGVGLYPSI DATA SEQUENCE SLLNHSCDPN CSIVFNGPHL LLRAVRDIEV GEELTICYLD MLMTSEERRK DATA SEQUENCE QLRDQYCFEC DCFRCQTQDK DADMLTGDEQ VWKEVQESLK KIEELKAHWK DATA SEQUENCE WEQVLAMCQA IISSNSERLP DINIYQLKVL DCAMDACINL GLLEEALFYG DATA SEQUENCE TRTMEPYRIF FPGSHPVRGV QVMKVGKLQL HQGMFPQAMK NLRLAFDIMR DATA SEQUENCE VTHGREHSLI EDLILLLEEC DANIRAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.602 176.600 0.003 0.000 1.382 2 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 2 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 3 P HA 0.560 nan 4.420 nan 0.000 0.275 3 P C -0.296 177.021 177.300 0.028 0.000 1.227 3 P CA -0.572 62.539 63.100 0.018 0.000 0.781 3 P CB 0.594 32.302 31.700 0.014 0.000 0.906 4 L N 2.355 123.606 121.223 0.047 0.000 2.453 4 L HA 0.084 4.426 4.340 0.003 0.000 0.272 4 L C 1.608 178.510 176.870 0.053 0.000 1.182 4 L CA 0.118 55.003 54.840 0.075 0.000 0.858 4 L CB 0.326 42.453 42.059 0.113 0.000 1.120 4 L HN 0.433 nan 8.230 nan 0.000 0.474 5 K N 2.087 122.522 120.400 0.058 0.000 2.374 5 K HA 0.126 4.448 4.320 0.003 0.000 0.196 5 K C -0.222 176.392 176.600 0.025 0.000 1.023 5 K CA 0.067 56.373 56.287 0.032 0.000 1.103 5 K CB 0.484 33.000 32.500 0.028 0.000 0.848 5 K HN 0.535 nan 8.250 nan 0.000 0.528 6 V N -0.876 119.066 119.914 0.048 0.000 3.001 6 V HA 0.559 4.681 4.120 0.003 0.000 0.314 6 V C -1.398 174.707 176.094 0.018 0.000 1.099 6 V CA -1.008 61.304 62.300 0.020 0.000 0.989 6 V CB 2.009 33.844 31.823 0.020 0.000 1.040 6 V HN 0.260 nan 8.190 nan 0.000 0.434 7 E N 1.141 121.338 120.200 -0.004 0.000 2.372 7 E HA 0.427 4.779 4.350 0.003 0.000 0.279 7 E C -1.341 175.289 176.600 0.050 0.000 0.946 7 E CA -1.040 55.370 56.400 0.016 0.000 0.769 7 E CB 2.418 32.124 29.700 0.010 0.000 1.230 7 E HN 0.833 nan 8.360 nan 0.000 0.442 8 K N 2.789 123.219 120.400 0.049 0.000 2.382 8 K HA 0.312 4.634 4.320 0.003 0.000 0.275 8 K C -1.026 175.695 176.600 0.201 0.000 1.009 8 K CA -0.192 56.132 56.287 0.061 0.000 0.970 8 K CB 0.345 32.839 32.500 -0.010 0.000 0.934 8 K HN 0.544 nan 8.250 nan 0.000 0.479 9 F N -0.007 119.893 119.950 -0.083 0.000 2.686 9 F HA 0.599 5.128 4.527 0.004 0.000 0.311 9 F C -1.674 174.092 175.800 -0.057 0.000 1.128 9 F CA -1.332 56.636 58.000 -0.054 0.000 0.946 9 F CB 0.982 39.954 39.000 -0.047 0.000 1.336 9 F HN 0.428 nan 8.300 nan 0.000 0.457 10 A N 2.358 125.066 122.820 -0.187 0.000 2.269 10 A HA 0.565 4.887 4.320 0.003 0.000 0.302 10 A C 0.215 177.532 177.584 -0.444 0.000 1.266 10 A CA 0.053 51.907 52.037 -0.304 0.000 0.894 10 A CB -0.277 18.665 19.000 -0.098 0.000 1.147 10 A HN 1.016 nan 8.150 nan 0.000 0.537 11 T N -0.222 113.950 114.554 -0.636 0.000 2.788 11 T HA 0.481 4.833 4.350 0.003 0.000 0.287 11 T C 1.326 175.924 174.700 -0.170 0.000 1.007 11 T CA 0.033 61.870 62.100 -0.438 0.000 1.005 11 T CB 1.175 69.788 68.868 -0.425 0.000 1.012 11 T HN 1.008 nan 8.240 nan 0.000 0.530 12 A N 1.752 124.528 122.820 -0.073 0.000 1.929 12 A HA 0.049 4.371 4.320 0.003 0.000 0.216 12 A C 1.675 179.227 177.584 -0.053 0.000 1.176 12 A CA 1.391 53.405 52.037 -0.039 0.000 0.628 12 A CB -0.742 18.255 19.000 -0.005 0.000 0.816 12 A HN 1.014 nan 8.150 nan 0.000 0.444 13 N N -2.039 116.618 118.700 -0.072 0.000 2.217 13 N HA 0.070 4.812 4.740 0.003 0.000 0.239 13 N C 0.038 175.490 175.510 -0.096 0.000 1.330 13 N CA -0.090 52.921 53.050 -0.065 0.000 0.838 13 N CB -0.068 38.396 38.487 -0.039 0.000 1.287 13 N HN 0.514 nan 8.380 nan 0.000 0.498 14 R N -0.638 119.777 120.500 -0.142 0.000 2.661 14 R HA 0.580 4.922 4.340 0.003 0.000 0.429 14 R C 0.481 176.669 176.300 -0.187 0.000 1.044 14 R CA -0.249 55.741 56.100 -0.183 0.000 1.065 14 R CB -0.039 30.114 30.300 -0.244 0.000 1.377 14 R HN 0.087 nan 8.270 nan 0.000 0.600 15 G N 2.072 110.779 108.800 -0.155 0.000 2.552 15 G HA2 -0.365 3.597 3.960 0.003 0.000 0.265 15 G HA3 -0.365 3.597 3.960 0.003 0.000 0.265 15 G C -0.735 174.029 174.900 -0.226 0.000 1.234 15 G CA 0.010 45.026 45.100 -0.141 0.000 0.944 15 G HN 0.500 nan 8.290 nan 0.000 0.568 16 N N 0.611 119.191 118.700 -0.201 0.000 2.467 16 N HA 0.543 5.285 4.740 0.003 0.000 0.262 16 N C 0.513 175.783 175.510 -0.399 0.000 1.234 16 N CA 0.422 53.281 53.050 -0.318 0.000 0.952 16 N CB 1.253 39.584 38.487 -0.260 0.000 1.158 16 N HN 1.062 nan 8.380 nan 0.000 0.463 17 G N -0.392 108.103 108.800 -0.509 0.000 2.749 17 G HA2 0.589 4.551 3.960 0.003 0.000 0.300 17 G HA3 0.589 4.551 3.960 0.003 0.000 0.300 17 G C -2.015 172.865 174.900 -0.034 0.000 1.352 17 G CA -0.443 44.468 45.100 -0.315 0.000 0.789 17 G HN 0.372 nan 8.290 nan 0.000 0.509 18 L N 0.438 121.750 121.223 0.148 0.000 2.362 18 L HA 0.821 5.163 4.340 0.003 0.000 0.275 18 L C 0.139 177.118 176.870 0.182 0.000 0.998 18 L CA -0.709 54.222 54.840 0.151 0.000 0.820 18 L CB 1.702 43.754 42.059 -0.012 0.000 1.270 18 L HN 0.819 nan 8.230 nan 0.000 0.415 19 R N 4.027 124.530 120.500 0.004 0.000 2.837 19 R HA 0.941 5.283 4.340 0.003 0.000 0.271 19 R C -1.076 175.132 176.300 -0.153 0.000 0.993 19 R CA -0.851 55.116 56.100 -0.221 0.000 0.931 19 R CB 1.397 31.249 30.300 -0.746 0.000 1.206 19 R HN 0.634 nan 8.270 nan 0.000 0.474 20 A N 1.666 124.403 122.820 -0.139 0.000 2.450 20 A HA 0.302 4.624 4.320 0.003 0.000 0.255 20 A C 0.779 178.305 177.584 -0.097 0.000 1.096 20 A CA -0.662 51.320 52.037 -0.091 0.000 0.778 20 A CB 0.694 19.649 19.000 -0.075 0.000 1.031 20 A HN 0.595 nan 8.150 nan 0.000 0.494 21 V N 2.124 122.002 119.914 -0.060 0.000 2.599 21 V HA 0.020 4.142 4.120 0.003 0.000 0.245 21 V C 1.441 177.511 176.094 -0.040 0.000 1.046 21 V CA 2.011 64.281 62.300 -0.049 0.000 1.065 21 V CB -0.589 31.220 31.823 -0.023 0.000 0.703 21 V HN 1.042 nan 8.190 nan 0.000 0.464 22 T N -2.286 112.249 114.554 -0.032 0.000 2.930 22 T HA 0.584 4.935 4.350 0.003 0.000 0.290 22 T C -3.146 171.536 174.700 -0.030 0.000 1.052 22 T CA -2.383 59.701 62.100 -0.026 0.000 1.017 22 T CB 2.047 70.906 68.868 -0.015 0.000 1.137 22 T HN -0.062 nan 8.240 nan 0.000 0.511 23 P HA 0.392 nan 4.420 nan 0.000 0.268 23 P C -0.924 176.362 177.300 -0.023 0.000 1.204 23 P CA -0.349 62.734 63.100 -0.028 0.000 0.768 23 P CB 0.303 31.988 31.700 -0.024 0.000 0.842 24 L N 3.406 124.614 121.223 -0.025 0.000 2.346 24 L HA 0.580 4.922 4.340 0.003 0.000 0.274 24 L C 0.732 177.589 176.870 -0.021 0.000 1.007 24 L CA -0.837 53.990 54.840 -0.021 0.000 0.818 24 L CB 2.009 44.054 42.059 -0.022 0.000 1.284 24 L HN 0.251 nan 8.230 nan 0.000 0.424 25 R N 1.559 122.048 120.500 -0.018 0.000 2.787 25 R HA 0.491 4.833 4.340 0.003 0.000 0.271 25 R C -2.535 173.753 176.300 -0.020 0.000 0.993 25 R CA -1.942 54.147 56.100 -0.018 0.000 0.993 25 R CB 1.507 31.798 30.300 -0.014 0.000 1.155 25 R HN 0.271 nan 8.270 nan 0.000 0.486 26 P HA -0.031 nan 4.420 nan 0.000 0.262 26 P C 0.462 177.745 177.300 -0.028 0.000 1.182 26 P CA 1.049 64.135 63.100 -0.024 0.000 0.761 26 P CB 0.558 32.246 31.700 -0.021 0.000 0.795 27 G N 1.752 110.533 108.800 -0.032 0.000 2.217 27 G HA2 -0.277 3.685 3.960 0.003 0.000 0.246 27 G HA3 -0.277 3.685 3.960 0.003 0.000 0.246 27 G C 0.250 175.134 174.900 -0.027 0.000 0.990 27 G CA -0.104 44.974 45.100 -0.036 0.000 0.627 27 G HN 0.609 nan 8.290 nan 0.000 0.522 28 E N 0.476 120.664 120.200 -0.021 0.000 2.417 28 E HA 0.367 4.719 4.350 0.003 0.000 0.261 28 E C 0.394 176.987 176.600 -0.011 0.000 1.000 28 E CA -0.687 55.705 56.400 -0.014 0.000 0.919 28 E CB 0.292 29.985 29.700 -0.011 0.000 0.955 28 E HN 0.347 nan 8.360 nan 0.000 0.455 29 L N 6.053 127.272 121.223 -0.006 0.000 2.361 29 L HA 0.077 4.419 4.340 0.003 0.000 0.278 29 L C 0.052 176.929 176.870 0.012 0.000 1.113 29 L CA 0.598 55.437 54.840 -0.002 0.000 0.849 29 L CB 0.524 42.582 42.059 -0.002 0.000 1.155 29 L HN 0.758 nan 8.230 nan 0.000 0.452 30 L N 5.096 126.339 121.223 0.032 0.000 2.425 30 L HA 0.337 4.679 4.340 0.003 0.000 0.215 30 L C -0.083 176.899 176.870 0.187 0.000 1.065 30 L CA 0.079 54.966 54.840 0.079 0.000 0.842 30 L CB 0.077 42.172 42.059 0.059 0.000 1.033 30 L HN 0.520 nan 8.230 nan 0.000 0.474 31 F N 0.221 120.141 119.950 -0.050 0.000 2.703 31 F HA 0.441 4.970 4.527 0.003 0.000 0.308 31 F C -1.248 174.503 175.800 -0.081 0.000 1.126 31 F CA -1.053 56.917 58.000 -0.050 0.000 0.959 31 F CB 1.347 40.315 39.000 -0.052 0.000 1.297 31 F HN -0.137 nan 8.300 nan 0.000 0.441 32 R N 2.590 122.915 120.500 -0.293 0.000 2.651 32 R HA 0.843 5.185 4.340 0.003 0.000 0.278 32 R C -1.895 174.287 176.300 -0.197 0.000 1.010 32 R CA -0.917 55.067 56.100 -0.194 0.000 0.896 32 R CB 2.043 32.317 30.300 -0.043 0.000 1.211 32 R HN 0.593 nan 8.270 nan 0.000 0.456 33 S N 0.807 116.356 115.700 -0.251 0.000 2.533 33 S HA 0.322 4.794 4.470 0.003 0.000 0.271 33 S C -1.486 173.110 174.600 -0.006 0.000 1.143 33 S CA -0.771 57.429 58.200 0.000 0.000 0.891 33 S CB 1.732 65.084 63.200 0.253 0.000 1.105 33 S HN 0.654 nan 8.310 nan 0.000 0.468 34 D N 2.945 123.451 120.400 0.176 0.000 2.348 34 D HA 0.478 5.120 4.640 0.003 0.000 0.249 34 D C -2.399 173.942 176.300 0.068 0.000 1.110 34 D CA -1.225 52.892 54.000 0.194 0.000 0.967 34 D CB 0.880 41.783 40.800 0.172 0.000 1.139 34 D HN 0.281 nan 8.370 nan 0.000 0.466 35 P HA 0.073 nan 4.420 nan 0.000 0.274 35 P C 0.779 177.982 177.300 -0.161 0.000 1.237 35 P CA -0.549 62.201 63.100 -0.584 0.000 0.793 35 P CB 0.768 32.121 31.700 -0.578 0.000 0.977 36 L N 1.249 122.391 121.223 -0.137 0.000 2.056 36 L HA 0.187 4.529 4.340 0.003 0.000 0.207 36 L C 0.454 177.334 176.870 0.016 0.000 1.078 36 L CA 1.877 56.715 54.840 -0.004 0.000 0.749 36 L CB -0.842 41.241 42.059 0.041 0.000 0.901 36 L HN 0.479 nan 8.230 nan 0.000 0.433 37 A N -2.254 120.574 122.820 0.013 0.000 2.589 37 A HA 0.599 4.921 4.320 0.003 0.000 0.296 37 A C -1.714 175.965 177.584 0.160 0.000 1.062 37 A CA -0.089 51.992 52.037 0.074 0.000 0.686 37 A CB 0.695 19.694 19.000 -0.002 0.000 1.282 37 A HN 0.411 nan 8.150 nan 0.000 0.404 38 Y N -1.459 118.842 120.300 0.001 0.000 2.656 38 Y HA 0.884 5.436 4.550 0.004 0.000 0.334 38 Y C -0.609 175.337 175.900 0.076 0.000 1.179 38 Y CA -0.401 57.719 58.100 0.034 0.000 1.050 38 Y CB 1.206 39.685 38.460 0.031 0.000 1.308 38 Y HN 0.986 nan 8.280 nan 0.000 0.456 39 T N 0.894 115.483 114.554 0.059 0.000 2.843 39 T HA 0.546 4.897 4.350 0.003 0.000 0.302 39 T C -1.616 173.153 174.700 0.115 0.000 1.232 39 T CA -0.581 61.507 62.100 -0.021 0.000 1.009 39 T CB 1.485 70.368 68.868 0.025 0.000 1.254 39 T HN 0.756 nan 8.240 nan 0.000 0.504 40 V N 2.928 122.891 119.914 0.082 0.000 2.637 40 V HA 0.236 4.358 4.120 0.003 0.000 0.296 40 V C 1.377 177.530 176.094 0.097 0.000 1.046 40 V CA -0.616 61.740 62.300 0.094 0.000 1.066 40 V CB -0.096 31.745 31.823 0.031 0.000 0.968 40 V HN 1.115 nan 8.190 nan 0.000 0.483 41 C N 3.964 123.318 119.300 0.090 0.000 2.595 41 C HA 0.327 4.789 4.460 0.003 0.000 0.384 41 C C 2.019 177.028 174.990 0.030 0.000 1.289 41 C CA -0.840 58.224 59.018 0.078 0.000 2.372 41 C CB 0.055 27.838 27.740 0.071 0.000 2.593 41 C HN 1.047 nan 8.230 nan 0.000 0.639 42 K N 1.526 121.949 120.400 0.038 0.000 2.071 42 K HA -0.200 4.122 4.320 0.003 0.000 0.217 42 K C 1.999 178.491 176.600 -0.179 0.000 1.054 42 K CA 2.594 58.877 56.287 -0.007 0.000 0.937 42 K CB -0.916 31.617 32.500 0.054 0.000 0.719 42 K HN 0.995 nan 8.250 nan 0.000 0.454 43 G N -0.916 107.692 108.800 -0.320 0.000 2.448 43 G HA2 -0.124 3.838 3.960 0.003 0.000 0.218 43 G HA3 -0.124 3.838 3.960 0.003 0.000 0.218 43 G C 1.247 175.994 174.900 -0.256 0.000 1.135 43 G CA 0.749 45.427 45.100 -0.704 0.000 0.784 43 G HN 0.320 nan 8.290 nan 0.000 0.543 44 S N -0.590 115.067 115.700 -0.073 0.000 2.548 44 S HA 0.166 4.638 4.470 0.003 0.000 0.215 44 S C 1.173 175.678 174.600 -0.159 0.000 0.976 44 S CA -0.659 57.518 58.200 -0.038 0.000 0.908 44 S CB 0.204 63.500 63.200 0.160 0.000 0.781 44 S HN 0.444 nan 8.310 nan 0.000 0.519 45 R N 1.323 121.728 120.500 -0.159 0.000 2.502 45 R HA 0.229 4.571 4.340 0.003 0.000 0.292 45 R C 1.241 177.412 176.300 -0.215 0.000 0.998 45 R CA 1.165 57.148 56.100 -0.195 0.000 1.056 45 R CB -0.276 29.852 30.300 -0.285 0.000 0.939 45 R HN 0.291 nan 8.270 nan 0.000 0.411 46 G N 2.282 110.955 108.800 -0.210 0.000 2.184 46 G HA2 -0.293 3.669 3.960 0.003 0.000 0.264 46 G HA3 -0.293 3.669 3.960 0.003 0.000 0.264 46 G C 0.392 175.155 174.900 -0.228 0.000 0.975 46 G CA 0.363 45.344 45.100 -0.198 0.000 0.642 46 G HN 0.497 nan 8.290 nan 0.000 0.536 47 V N -0.333 119.391 119.914 -0.316 0.000 2.908 47 V HA 0.349 4.471 4.120 0.003 0.000 0.240 47 V C 1.489 177.298 176.094 -0.476 0.000 1.117 47 V CA 1.355 63.356 62.300 -0.499 0.000 1.133 47 V CB 0.698 31.985 31.823 -0.893 0.000 0.857 47 V HN 1.069 nan 8.190 nan 0.000 0.478 48 V N -2.162 117.550 119.914 -0.336 0.000 2.919 48 V HA 0.567 4.689 4.120 0.003 0.000 0.316 48 V C -0.053 175.980 176.094 -0.102 0.000 1.077 48 V CA -1.376 60.815 62.300 -0.182 0.000 0.977 48 V CB 1.406 33.193 31.823 -0.060 0.000 1.039 48 V HN 0.228 nan 8.190 nan 0.000 0.441 49 C N 3.022 122.306 119.300 -0.027 0.000 2.633 49 C HA 0.207 4.669 4.460 0.003 0.000 0.415 49 C C 1.720 176.723 174.990 0.022 0.000 1.393 49 C CA 0.666 59.688 59.018 0.007 0.000 1.700 49 C CB -1.029 26.771 27.740 0.099 0.000 2.541 49 C HN 1.106 nan 8.230 nan 0.000 0.603 50 D N 1.641 121.975 120.400 -0.109 0.000 2.158 50 D HA -0.134 4.508 4.640 0.003 0.000 0.197 50 D C 2.338 178.727 176.300 0.148 0.000 0.995 50 D CA 1.552 55.503 54.000 -0.081 0.000 0.846 50 D CB -0.007 40.577 40.800 -0.361 0.000 0.941 50 D HN 0.749 nan 8.370 nan 0.000 0.456 51 R N -0.388 120.285 120.500 0.288 0.000 2.048 51 R HA -0.009 4.333 4.340 0.003 0.000 0.221 51 R C 2.205 178.719 176.300 0.356 0.000 1.174 51 R CA 1.419 57.740 56.100 0.368 0.000 0.971 51 R CB -0.325 30.173 30.300 0.330 0.000 0.863 51 R HN 0.414 nan 8.270 nan 0.000 0.439 52 C N 0.127 119.572 119.300 0.242 0.000 2.618 52 C HA 0.426 4.888 4.460 0.003 0.000 0.264 52 C C 1.195 176.286 174.990 0.168 0.000 1.334 52 C CA -0.557 58.569 59.018 0.179 0.000 1.731 52 C CB -0.900 26.921 27.740 0.136 0.000 1.852 52 C HN 0.691 nan 8.230 nan 0.000 0.566 53 L N -0.582 120.749 121.223 0.181 0.000 4.040 53 L HA -0.179 4.163 4.340 0.003 0.000 0.410 53 L C -0.232 176.730 176.870 0.154 0.000 1.187 53 L CA 0.238 55.177 54.840 0.166 0.000 0.956 53 L CB -2.099 40.072 42.059 0.185 0.000 2.022 53 L HN 0.513 nan 8.230 nan 0.000 0.897 54 L N 0.058 121.356 121.223 0.126 0.000 2.322 54 L HA 0.686 5.028 4.340 0.003 0.000 0.279 54 L C 1.216 178.129 176.870 0.071 0.000 1.036 54 L CA -0.083 54.831 54.840 0.123 0.000 0.807 54 L CB 1.457 43.583 42.059 0.111 0.000 1.226 54 L HN 0.087 nan 8.230 nan 0.000 0.433 55 G N 2.022 110.870 108.800 0.080 0.000 2.467 55 G HA2 0.404 4.366 3.960 0.003 0.000 0.257 55 G HA3 0.404 4.366 3.960 0.003 0.000 0.257 55 G C -0.663 174.238 174.900 0.002 0.000 1.227 55 G CA -0.310 44.769 45.100 -0.035 0.000 0.835 55 G HN 0.504 nan 8.290 nan 0.000 0.556 56 K N 0.369 120.743 120.400 -0.043 0.000 2.527 56 K HA 0.474 4.796 4.320 0.003 0.000 0.260 56 K C 1.066 177.654 176.600 -0.021 0.000 0.937 56 K CA -0.154 56.129 56.287 -0.008 0.000 0.826 56 K CB 1.952 34.453 32.500 0.001 0.000 1.359 56 K HN 0.561 nan 8.250 nan 0.000 0.434 57 E N 1.259 121.462 120.200 0.006 0.000 2.085 57 E HA -0.129 4.222 4.350 0.003 0.000 0.194 57 E C 0.625 177.220 176.600 -0.008 0.000 0.994 57 E CA 2.108 58.513 56.400 0.008 0.000 0.801 57 E CB -0.248 29.465 29.700 0.022 0.000 0.743 57 E HN 0.546 nan 8.360 nan 0.000 0.453 58 K N 0.079 120.475 120.400 -0.007 0.000 2.426 58 K HA 0.744 5.066 4.320 0.003 0.000 0.254 58 K C -0.642 175.951 176.600 -0.011 0.000 0.936 58 K CA -0.530 55.751 56.287 -0.010 0.000 0.801 58 K CB 1.049 33.549 32.500 0.000 0.000 1.139 58 K HN 0.318 nan 8.250 nan 0.000 0.424 59 L N 2.460 123.668 121.223 -0.025 0.000 2.334 59 L HA 0.658 5.000 4.340 0.003 0.000 0.272 59 L C 0.531 177.400 176.870 -0.002 0.000 1.020 59 L CA -1.280 53.548 54.840 -0.020 0.000 0.812 59 L CB 1.998 44.018 42.059 -0.065 0.000 1.264 59 L HN 0.869 nan 8.230 nan 0.000 0.439 60 M N 2.151 121.772 119.600 0.035 0.000 2.180 60 M HA 0.520 5.002 4.480 0.003 0.000 0.350 60 M C -0.591 175.754 176.300 0.075 0.000 1.125 60 M CA -0.667 54.666 55.300 0.055 0.000 1.031 60 M CB 1.393 34.035 32.600 0.071 0.000 1.623 60 M HN 0.593 nan 8.290 nan 0.000 0.451 61 R N 2.123 122.649 120.500 0.044 0.000 2.500 61 R HA 0.508 4.850 4.340 0.003 0.000 0.275 61 R C -0.548 175.815 176.300 0.106 0.000 1.051 61 R CA -0.638 55.483 56.100 0.035 0.000 1.088 61 R CB 1.144 31.448 30.300 0.005 0.000 1.063 61 R HN 0.900 nan 8.270 nan 0.000 0.511 62 C N 2.736 122.121 119.300 0.142 0.000 2.633 62 C HA 0.008 4.470 4.460 0.003 0.000 0.415 62 C C 2.122 177.193 174.990 0.134 0.000 1.393 62 C CA 0.259 59.400 59.018 0.205 0.000 1.700 62 C CB -0.086 27.842 27.740 0.314 0.000 2.541 62 C HN 1.033 nan 8.230 nan 0.000 0.603 63 S N 2.704 118.457 115.700 0.089 0.000 2.399 63 S HA -0.120 4.352 4.470 0.003 0.000 0.231 63 S C 1.895 176.539 174.600 0.073 0.000 1.022 63 S CA 1.589 59.822 58.200 0.056 0.000 0.983 63 S CB -0.145 63.065 63.200 0.015 0.000 0.803 63 S HN 0.929 nan 8.310 nan 0.000 0.480 64 Q N 0.588 120.451 119.800 0.107 0.000 2.020 64 Q HA -0.052 4.290 4.340 0.003 0.000 0.198 64 Q C 2.766 178.843 176.000 0.129 0.000 0.974 64 Q CA 1.765 57.636 55.803 0.114 0.000 0.829 64 Q CB -1.065 27.761 28.738 0.148 0.000 0.894 64 Q HN 0.898 nan 8.270 nan 0.000 0.433 65 C N -1.456 117.956 119.300 0.188 0.000 2.558 65 C HA 0.378 4.839 4.460 0.003 0.000 0.288 65 C C 1.112 176.186 174.990 0.141 0.000 1.338 65 C CA -0.230 58.894 59.018 0.176 0.000 1.760 65 C CB -0.176 27.714 27.740 0.249 0.000 2.159 65 C HN 0.573 nan 8.230 nan 0.000 0.518 66 R N -0.351 120.224 120.500 0.126 0.000 3.770 66 R HA -0.144 4.198 4.340 0.003 0.000 0.305 66 R C 0.568 176.900 176.300 0.053 0.000 1.184 66 R CA 0.513 56.657 56.100 0.073 0.000 0.823 66 R CB -2.034 28.298 30.300 0.054 0.000 1.285 66 R HN 0.601 nan 8.270 nan 0.000 0.499 67 V N -0.865 119.098 119.914 0.081 0.000 2.854 67 V HA 0.219 4.341 4.120 0.003 0.000 0.236 67 V C 1.171 177.243 176.094 -0.037 0.000 1.157 67 V CA 1.068 63.404 62.300 0.060 0.000 1.187 67 V CB 0.329 32.269 31.823 0.194 0.000 0.949 67 V HN 0.430 nan 8.190 nan 0.000 0.488 68 A N 1.522 124.302 122.820 -0.067 0.000 2.450 68 A HA 0.423 4.745 4.320 0.003 0.000 0.255 68 A C 0.036 177.316 177.584 -0.507 0.000 1.096 68 A CA 0.325 52.143 52.037 -0.365 0.000 0.778 68 A CB -0.093 18.544 19.000 -0.605 0.000 1.031 68 A HN 0.469 nan 8.150 nan 0.000 0.494 69 K N 1.378 121.371 120.400 -0.678 0.000 2.371 69 K HA 0.598 4.920 4.320 0.003 0.000 0.251 69 K C -1.811 174.371 176.600 -0.696 0.000 0.934 69 K CA -0.389 55.592 56.287 -0.510 0.000 0.798 69 K CB 2.067 34.417 32.500 -0.249 0.000 1.204 69 K HN 0.676 nan 8.250 nan 0.000 0.427 70 Y N -0.707 119.573 120.300 -0.033 0.000 2.545 70 Y HA 0.139 4.691 4.550 0.003 0.000 0.348 70 Y C 1.267 177.161 175.900 -0.010 0.000 1.002 70 Y CA -1.197 56.894 58.100 -0.015 0.000 1.039 70 Y CB 1.107 39.562 38.460 -0.008 0.000 1.271 70 Y HN 0.811 nan 8.280 nan 0.000 0.467 71 C N -1.687 117.717 119.300 0.174 0.000 2.468 71 C HA 0.382 4.844 4.460 0.003 0.000 0.277 71 C C 0.572 175.612 174.990 0.083 0.000 1.400 71 C CA 0.436 59.511 59.018 0.095 0.000 1.770 71 C CB -1.342 26.447 27.740 0.082 0.000 1.905 71 C HN 0.692 nan 8.230 nan 0.000 0.519 72 S N -1.648 114.110 115.700 0.096 0.000 2.615 72 S HA 0.708 5.180 4.470 0.003 0.000 0.269 72 S C 0.383 174.994 174.600 0.019 0.000 1.161 72 S CA 0.071 58.301 58.200 0.050 0.000 0.817 72 S CB 1.093 64.316 63.200 0.038 0.000 1.131 72 S HN 0.845 nan 8.310 nan 0.000 0.467 73 A N 1.197 124.013 122.820 -0.007 0.000 1.933 73 A HA -0.029 4.293 4.320 0.003 0.000 0.218 73 A C 2.001 179.546 177.584 -0.064 0.000 1.175 73 A CA 1.891 53.902 52.037 -0.044 0.000 0.628 73 A CB -0.907 18.073 19.000 -0.034 0.000 0.814 73 A HN 0.887 nan 8.150 nan 0.000 0.444 74 K N -0.597 119.784 120.400 -0.033 0.000 2.009 74 K HA -0.196 4.125 4.320 0.003 0.000 0.210 74 K C 2.045 178.618 176.600 -0.044 0.000 1.049 74 K CA 1.944 58.215 56.287 -0.027 0.000 0.929 74 K CB -0.486 32.014 32.500 -0.001 0.000 0.714 74 K HN 0.494 nan 8.250 nan 0.000 0.440 75 C N 0.865 120.145 119.300 -0.033 0.000 2.446 75 C HA -0.077 4.385 4.460 0.003 0.000 0.277 75 C C 2.864 177.673 174.990 -0.301 0.000 1.275 75 C CA 0.971 59.968 59.018 -0.035 0.000 1.727 75 C CB -0.717 27.086 27.740 0.106 0.000 2.010 75 C HN 0.655 nan 8.230 nan 0.000 0.486 76 Q N 0.975 120.457 119.800 -0.530 0.000 2.061 76 Q HA -0.280 4.062 4.340 0.003 0.000 0.204 76 Q C 2.178 177.886 176.000 -0.486 0.000 0.984 76 Q CA 2.071 57.232 55.803 -1.070 0.000 0.846 76 Q CB -0.103 28.278 28.738 -0.595 0.000 0.902 76 Q HN 0.599 nan 8.270 nan 0.000 0.421 77 K N 0.253 120.515 120.400 -0.229 0.000 2.025 77 K HA -0.111 4.211 4.320 0.003 0.000 0.207 77 K C 1.968 178.570 176.600 0.004 0.000 1.049 77 K CA 1.342 57.577 56.287 -0.087 0.000 0.933 77 K CB 0.105 32.561 32.500 -0.073 0.000 0.714 77 K HN 0.009 nan 8.250 nan 0.000 0.438 78 K N -0.054 120.334 120.400 -0.021 0.000 2.147 78 K HA -0.060 4.262 4.320 0.003 0.000 0.205 78 K C 1.929 178.567 176.600 0.063 0.000 1.049 78 K CA 1.236 57.542 56.287 0.032 0.000 0.936 78 K CB -0.118 32.401 32.500 0.032 0.000 0.722 78 K HN 0.268 nan 8.250 nan 0.000 0.446 79 A N 0.672 123.509 122.820 0.028 0.000 2.169 79 A HA -0.105 4.217 4.320 0.003 0.000 0.212 79 A C 1.809 179.493 177.584 0.168 0.000 1.153 79 A CA 0.071 52.165 52.037 0.095 0.000 0.756 79 A CB -0.688 18.380 19.000 0.114 0.000 0.813 79 A HN 0.528 nan 8.150 nan 0.000 0.471 80 W N 1.726 123.014 121.300 -0.021 0.000 2.317 80 W HA -0.166 4.496 4.660 0.004 0.000 0.318 80 W C -1.417 175.122 176.519 0.032 0.000 1.227 80 W CA 2.307 59.671 57.345 0.032 0.000 1.269 80 W CB -1.151 28.300 29.460 -0.016 0.000 1.155 80 W HN 0.275 nan 8.180 nan 0.000 0.484 81 P HA -0.154 nan 4.420 nan 0.000 0.215 81 P C 0.835 177.985 177.300 -0.251 0.000 1.153 81 P CA 2.198 65.156 63.100 -0.236 0.000 0.853 81 P CB -0.284 31.381 31.700 -0.059 0.000 0.788 82 D N -3.369 116.966 120.400 -0.108 0.000 2.349 82 D HA -0.070 4.572 4.640 0.003 0.000 0.215 82 D C 1.523 177.790 176.300 -0.055 0.000 1.016 82 D CA 0.821 54.784 54.000 -0.060 0.000 0.870 82 D CB -0.378 40.434 40.800 0.019 0.000 0.917 82 D HN 0.326 nan 8.370 nan 0.000 0.524 83 H N 0.222 119.157 119.070 -0.225 0.000 2.681 83 H HA 0.200 4.758 4.556 0.003 0.000 0.268 83 H C 1.776 176.825 175.328 -0.464 0.000 0.967 83 H CA 0.673 56.607 56.048 -0.190 0.000 1.233 83 H CB 0.409 30.195 29.762 0.040 0.000 1.445 83 H HN -0.148 nan 8.280 nan 0.000 0.494 84 K N 0.826 120.581 120.400 -1.074 0.000 2.052 84 K HA -0.238 4.084 4.320 0.003 0.000 0.215 84 K C 2.004 178.067 176.600 -0.895 0.000 1.053 84 K CA 2.078 57.503 56.287 -1.437 0.000 0.934 84 K CB 0.009 31.663 32.500 -1.410 0.000 0.717 84 K HN 0.295 nan 8.250 nan 0.000 0.450 85 R N 0.090 120.062 120.500 -0.881 0.000 2.093 85 R HA -0.105 4.237 4.340 0.003 0.000 0.224 85 R C 2.402 178.245 176.300 -0.763 0.000 1.101 85 R CA 1.587 57.102 56.100 -0.975 0.000 0.979 85 R CB -0.156 29.108 30.300 -1.726 0.000 0.877 85 R HN 0.561 nan 8.270 nan 0.000 0.441 86 E N 0.414 120.282 120.200 -0.554 0.000 2.208 86 E HA -0.176 4.176 4.350 0.003 0.000 0.193 86 E C 1.961 178.398 176.600 -0.271 0.000 0.988 86 E CA 1.019 57.305 56.400 -0.189 0.000 0.828 86 E CB -0.466 29.310 29.700 0.127 0.000 0.763 86 E HN 0.214 nan 8.360 nan 0.000 0.478 87 C N 1.506 120.484 119.300 -0.537 0.000 2.398 87 C HA -0.134 4.328 4.460 0.003 0.000 0.276 87 C C 2.531 177.433 174.990 -0.148 0.000 1.222 87 C CA 1.540 60.329 59.018 -0.381 0.000 1.746 87 C CB -0.738 26.720 27.740 -0.470 0.000 2.039 87 C HN 0.437 nan 8.230 nan 0.000 0.470 88 K N -0.566 119.711 120.400 -0.206 0.000 2.147 88 K HA -0.142 4.180 4.320 0.003 0.000 0.205 88 K C 1.998 178.498 176.600 -0.165 0.000 1.049 88 K CA 1.839 58.037 56.287 -0.149 0.000 0.936 88 K CB -0.270 32.126 32.500 -0.174 0.000 0.722 88 K HN 0.634 nan 8.250 nan 0.000 0.446 89 C N 0.568 119.709 119.300 -0.265 0.000 2.486 89 C HA 0.013 4.475 4.460 0.003 0.000 0.279 89 C C 2.458 177.341 174.990 -0.178 0.000 1.302 89 C CA 0.238 59.013 59.018 -0.405 0.000 1.720 89 C CB -0.729 26.478 27.740 -0.888 0.000 2.030 89 C HN 0.396 nan 8.230 nan 0.000 0.490 90 L N 1.105 122.343 121.223 0.025 0.000 2.083 90 L HA -0.166 4.176 4.340 0.003 0.000 0.209 90 L C 2.683 179.659 176.870 0.177 0.000 1.083 90 L CA 1.584 56.590 54.840 0.278 0.000 0.752 90 L CB -0.613 41.639 42.059 0.322 0.000 0.899 90 L HN 0.402 nan 8.230 nan 0.000 0.433 91 K N -0.479 119.978 120.400 0.094 0.000 2.025 91 K HA -0.180 4.142 4.320 0.003 0.000 0.207 91 K C 2.412 179.042 176.600 0.051 0.000 1.049 91 K CA 1.561 57.893 56.287 0.075 0.000 0.933 91 K CB -0.070 32.461 32.500 0.051 0.000 0.714 91 K HN 0.072 nan 8.250 nan 0.000 0.438 92 S N -0.078 115.628 115.700 0.010 0.000 2.382 92 S HA -0.126 4.346 4.470 0.003 0.000 0.228 92 S C 1.621 176.235 174.600 0.024 0.000 1.027 92 S CA 1.343 59.536 58.200 -0.011 0.000 0.991 92 S CB -0.240 62.917 63.200 -0.073 0.000 0.823 92 S HN 0.571 nan 8.310 nan 0.000 0.469 93 C N 1.971 121.315 119.300 0.073 0.000 2.673 93 C HA 0.459 4.921 4.460 0.003 0.000 0.274 93 C C 1.115 176.199 174.990 0.157 0.000 1.276 93 C CA -0.449 58.657 59.018 0.145 0.000 1.701 93 C CB -1.789 26.102 27.740 0.251 0.000 1.836 93 C HN 0.687 nan 8.230 nan 0.000 0.596 94 K N 2.261 122.737 120.400 0.126 0.000 2.489 94 K HA 0.199 4.521 4.320 0.003 0.000 0.278 94 K C -0.811 175.846 176.600 0.095 0.000 1.000 94 K CA -0.086 56.270 56.287 0.115 0.000 1.012 94 K CB -0.638 31.919 32.500 0.094 0.000 0.903 94 K HN 0.486 nan 8.250 nan 0.000 0.485 95 P HA 0.104 nan 4.420 nan 0.000 0.261 95 P C 0.421 177.787 177.300 0.110 0.000 1.268 95 P CA -0.004 63.149 63.100 0.088 0.000 0.833 95 P CB -0.015 31.721 31.700 0.061 0.000 1.231 96 R N 0.544 121.115 120.500 0.119 0.000 2.590 96 R HA 0.216 4.558 4.340 0.003 0.000 0.274 96 R C -1.030 175.363 176.300 0.156 0.000 1.061 96 R CA -0.081 56.089 56.100 0.117 0.000 1.081 96 R CB -0.785 29.574 30.300 0.099 0.000 0.984 96 R HN 0.295 nan 8.270 nan 0.000 0.448 97 Y N 4.258 124.554 120.300 -0.007 0.000 2.376 97 Y HA 0.568 5.121 4.550 0.005 0.000 0.340 97 Y C -2.020 173.799 175.900 -0.135 0.000 0.965 97 Y CA -2.569 55.498 58.100 -0.055 0.000 1.078 97 Y CB 2.261 40.702 38.460 -0.031 0.000 1.193 97 Y HN 0.692 nan 8.280 nan 0.000 0.452 98 P HA 0.317 nan 4.420 nan 0.000 0.276 98 P C -2.840 174.161 177.300 -0.498 0.000 1.252 98 P CA -1.517 61.162 63.100 -0.701 0.000 0.802 98 P CB 0.409 31.399 31.700 -1.183 0.000 1.035 99 P HA -0.014 nan 4.420 nan 0.000 0.267 99 P C 0.530 177.766 177.300 -0.107 0.000 1.201 99 P CA 0.258 63.292 63.100 -0.110 0.000 0.775 99 P CB 0.251 31.905 31.700 -0.077 0.000 0.854 100 D N 0.340 120.741 120.400 0.002 0.000 2.149 100 D HA -0.158 4.484 4.640 0.003 0.000 0.198 100 D C 1.867 178.205 176.300 0.063 0.000 0.990 100 D CA 1.979 56.005 54.000 0.042 0.000 0.839 100 D CB -0.700 40.153 40.800 0.088 0.000 0.948 100 D HN 0.428 nan 8.370 nan 0.000 0.460 101 S N -0.037 115.724 115.700 0.102 0.000 2.399 101 S HA -0.123 4.348 4.470 0.003 0.000 0.231 101 S C 2.199 177.000 174.600 0.336 0.000 1.022 101 S CA 0.884 59.210 58.200 0.211 0.000 0.983 101 S CB -0.622 62.731 63.200 0.257 0.000 0.803 101 S HN 0.120 nan 8.310 nan 0.000 0.480 102 V N 2.038 122.115 119.914 0.271 0.000 2.323 102 V HA -0.039 4.083 4.120 0.003 0.000 0.244 102 V C 2.895 179.110 176.094 0.202 0.000 1.041 102 V CA 1.912 64.434 62.300 0.370 0.000 1.025 102 V CB -0.789 31.119 31.823 0.142 0.000 0.656 102 V HN 0.482 nan 8.190 nan 0.000 0.451 103 R N -0.273 120.209 120.500 -0.031 0.000 2.081 103 R HA -0.185 4.157 4.340 0.003 0.000 0.235 103 R C 2.276 178.637 176.300 0.101 0.000 1.131 103 R CA 1.740 57.849 56.100 0.015 0.000 0.960 103 R CB -0.362 29.872 30.300 -0.110 0.000 0.856 103 R HN 0.422 nan 8.270 nan 0.000 0.436 104 L N 0.763 122.038 121.223 0.087 0.000 2.017 104 L HA -0.141 4.201 4.340 0.003 0.000 0.208 104 L C 2.045 178.929 176.870 0.024 0.000 1.073 104 L CA 1.569 56.451 54.840 0.069 0.000 0.745 104 L CB -0.635 41.481 42.059 0.096 0.000 0.894 104 L HN 0.266 nan 8.230 nan 0.000 0.432 105 L N -0.242 121.003 121.223 0.037 0.000 2.141 105 L HA 0.025 4.367 4.340 0.003 0.000 0.209 105 L C 2.310 179.176 176.870 -0.006 0.000 1.094 105 L CA 1.849 56.635 54.840 -0.089 0.000 0.763 105 L CB -1.298 40.547 42.059 -0.355 0.000 0.908 105 L HN 0.328 nan 8.230 nan 0.000 0.437 106 G N -0.776 108.097 108.800 0.121 0.000 2.446 106 G HA2 -0.283 3.679 3.960 0.003 0.000 0.217 106 G HA3 -0.283 3.679 3.960 0.003 0.000 0.217 106 G C 1.773 176.359 174.900 -0.523 0.000 1.168 106 G CA 0.794 45.753 45.100 -0.235 0.000 0.771 106 G HN 0.376 nan 8.290 nan 0.000 0.551 107 R N -0.331 120.086 120.500 -0.137 0.000 2.115 107 R HA 0.011 4.353 4.340 0.003 0.000 0.230 107 R C 2.671 178.899 176.300 -0.120 0.000 1.111 107 R CA 0.911 56.994 56.100 -0.030 0.000 0.976 107 R CB -0.419 29.895 30.300 0.022 0.000 0.870 107 R HN 0.306 nan 8.270 nan 0.000 0.445 108 V N 0.372 120.162 119.914 -0.206 0.000 2.261 108 V HA -0.238 3.884 4.120 0.003 0.000 0.246 108 V C 2.310 178.188 176.094 -0.361 0.000 1.047 108 V CA 1.716 63.830 62.300 -0.310 0.000 1.015 108 V CB -0.348 31.164 31.823 -0.517 0.000 0.642 108 V HN 0.123 nan 8.190 nan 0.000 0.446 109 V N -0.520 119.120 119.914 -0.456 0.000 2.295 109 V HA -0.239 3.883 4.120 0.003 0.000 0.246 109 V C 2.253 178.159 176.094 -0.314 0.000 1.049 109 V CA 2.172 64.156 62.300 -0.526 0.000 1.024 109 V CB -0.788 30.698 31.823 -0.561 0.000 0.648 109 V HN 0.438 nan 8.190 nan 0.000 0.447 110 F N 0.662 120.518 119.950 -0.156 0.000 2.134 110 F HA -0.119 4.410 4.527 0.004 0.000 0.299 110 F C 2.324 178.047 175.800 -0.130 0.000 1.097 110 F CA 1.618 59.532 58.000 -0.144 0.000 1.264 110 F CB -0.997 37.917 39.000 -0.143 0.000 1.001 110 F HN 0.109 nan 8.300 nan 0.000 0.479 111 K N 1.012 121.437 120.400 0.042 0.000 2.026 111 K HA -0.106 4.216 4.320 0.003 0.000 0.208 111 K C 1.933 178.516 176.600 -0.029 0.000 1.048 111 K CA 1.422 57.710 56.287 0.002 0.000 0.929 111 K CB -0.730 31.762 32.500 -0.013 0.000 0.713 111 K HN 0.276 nan 8.250 nan 0.000 0.439 112 L N -0.183 120.989 121.223 -0.085 0.000 2.141 112 L HA -0.107 4.235 4.340 0.003 0.000 0.209 112 L C 2.276 179.104 176.870 -0.069 0.000 1.094 112 L CA 0.644 55.435 54.840 -0.082 0.000 0.763 112 L CB -0.327 41.648 42.059 -0.139 0.000 0.908 112 L HN 0.244 nan 8.230 nan 0.000 0.437 113 M N -1.052 118.505 119.600 -0.071 0.000 2.248 113 M HA -0.061 4.421 4.480 0.003 0.000 0.265 113 M C 1.330 177.616 176.300 -0.022 0.000 1.079 113 M CA 1.516 56.788 55.300 -0.046 0.000 1.150 113 M CB -0.617 31.964 32.600 -0.031 0.000 1.366 113 M HN 0.157 nan 8.290 nan 0.000 0.433 114 D N -0.553 119.840 120.400 -0.011 0.000 2.423 114 D HA 0.188 4.830 4.640 0.003 0.000 0.208 114 D C 1.012 177.301 176.300 -0.018 0.000 1.068 114 D CA 0.335 54.322 54.000 -0.022 0.000 0.860 114 D CB 0.716 41.491 40.800 -0.041 0.000 0.992 114 D HN 0.236 nan 8.370 nan 0.000 0.504 115 G N 0.391 109.186 108.800 -0.008 0.000 2.412 115 G HA2 0.534 4.496 3.960 0.003 0.000 0.318 115 G HA3 0.534 4.496 3.960 0.003 0.000 0.318 115 G C -0.007 174.896 174.900 0.004 0.000 1.146 115 G CA -0.293 44.806 45.100 -0.000 0.000 0.882 115 G HN 0.137 nan 8.290 nan 0.000 0.501 116 A N 1.599 124.425 122.820 0.010 0.000 2.448 116 A HA 0.530 4.852 4.320 0.003 0.000 0.239 116 A C -1.819 175.779 177.584 0.022 0.000 1.080 116 A CA -0.632 51.413 52.037 0.014 0.000 0.779 116 A CB -0.451 18.559 19.000 0.018 0.000 1.026 116 A HN 0.525 nan 8.150 nan 0.000 0.499 117 P HA 0.110 nan 4.420 nan 0.000 0.262 117 P C -0.228 177.101 177.300 0.048 0.000 1.182 117 P CA 0.285 63.407 63.100 0.036 0.000 0.761 117 P CB 0.543 32.264 31.700 0.034 0.000 0.795 118 S N 2.042 117.779 115.700 0.060 0.000 2.537 118 S HA 0.063 4.535 4.470 0.003 0.000 0.275 118 S C 1.281 175.937 174.600 0.094 0.000 1.272 118 S CA -0.504 57.740 58.200 0.073 0.000 1.050 118 S CB 0.268 63.513 63.200 0.075 0.000 0.961 118 S HN 0.317 nan 8.310 nan 0.000 0.496 119 E N 2.549 122.806 120.200 0.095 0.000 2.204 119 E HA -0.110 4.242 4.350 0.003 0.000 0.195 119 E C 2.115 178.819 176.600 0.173 0.000 0.990 119 E CA 1.331 57.800 56.400 0.115 0.000 0.821 119 E CB -0.342 29.410 29.700 0.086 0.000 0.750 119 E HN 0.830 nan 8.360 nan 0.000 0.477 120 S N 0.449 116.247 115.700 0.164 0.000 2.442 120 S HA -0.131 4.341 4.470 0.003 0.000 0.236 120 S C 1.413 176.139 174.600 0.209 0.000 1.007 120 S CA 0.868 59.188 58.200 0.200 0.000 0.965 120 S CB -0.144 63.135 63.200 0.131 0.000 0.773 120 S HN 0.226 nan 8.310 nan 0.000 0.504 121 E N 0.537 120.844 120.200 0.179 0.000 2.451 121 E HA 0.186 4.537 4.350 0.003 0.000 0.194 121 E C 1.449 178.154 176.600 0.175 0.000 1.027 121 E CA -0.304 56.201 56.400 0.175 0.000 0.914 121 E CB 0.178 29.966 29.700 0.147 0.000 1.054 121 E HN 0.590 nan 8.360 nan 0.000 0.461 122 K N 1.067 121.591 120.400 0.207 0.000 2.032 122 K HA -0.151 4.171 4.320 0.003 0.000 0.209 122 K C 1.648 178.355 176.600 0.178 0.000 1.048 122 K CA 1.215 57.624 56.287 0.203 0.000 0.927 122 K CB 0.137 32.806 32.500 0.282 0.000 0.712 122 K HN 0.177 nan 8.250 nan 0.000 0.441 123 L N -1.296 120.021 121.223 0.157 0.000 2.354 123 L HA 0.125 4.467 4.340 0.003 0.000 0.212 123 L C 0.153 177.150 176.870 0.211 0.000 1.091 123 L CA -0.107 54.798 54.840 0.109 0.000 0.828 123 L CB 0.258 42.284 42.059 -0.054 0.000 0.973 123 L HN 0.138 nan 8.230 nan 0.000 0.461 124 Y N -0.247 120.078 120.300 0.042 0.000 2.474 124 Y HA 0.322 4.874 4.550 0.004 0.000 0.326 124 Y C -0.305 175.651 175.900 0.093 0.000 1.160 124 Y CA -1.665 56.468 58.100 0.055 0.000 1.056 124 Y CB 1.580 40.056 38.460 0.027 0.000 1.330 124 Y HN -0.042 nan 8.280 nan 0.000 0.447 125 S N 3.414 119.113 115.700 -0.002 0.000 2.739 125 S HA 0.394 4.866 4.470 0.003 0.000 0.306 125 S C 0.625 175.231 174.600 0.011 0.000 1.115 125 S CA -0.581 57.658 58.200 0.066 0.000 0.985 125 S CB 1.096 64.362 63.200 0.109 0.000 1.133 125 S HN 0.657 nan 8.310 nan 0.000 0.541 126 F N 0.810 120.776 119.950 0.027 0.000 2.161 126 F HA -0.117 4.411 4.527 0.001 0.000 0.300 126 F C 2.061 177.853 175.800 -0.014 0.000 1.089 126 F CA 1.859 59.871 58.000 0.020 0.000 1.282 126 F CB -0.540 38.508 39.000 0.081 0.000 1.010 126 F HN 0.828 nan 8.300 nan 0.000 0.485 127 Y N 1.047 121.350 120.300 0.005 0.000 2.207 127 Y HA -0.253 4.299 4.550 0.004 0.000 0.287 127 Y C 2.026 177.773 175.900 -0.255 0.000 1.156 127 Y CA 2.143 60.195 58.100 -0.081 0.000 1.182 127 Y CB -0.538 37.924 38.460 0.004 0.000 0.979 127 Y HN 0.060 nan 8.280 nan 0.000 0.521 128 D N 0.349 120.584 120.400 -0.275 0.000 2.323 128 D HA 0.009 4.651 4.640 0.003 0.000 0.209 128 D C 0.488 176.364 176.300 -0.707 0.000 0.973 128 D CA 0.384 54.060 54.000 -0.540 0.000 0.874 128 D CB -0.168 40.119 40.800 -0.855 0.000 0.930 128 D HN 0.285 nan 8.370 nan 0.000 0.521 129 L N 1.534 122.376 121.223 -0.634 0.000 2.514 129 L HA -0.022 4.320 4.340 0.003 0.000 0.280 129 L C 0.897 177.606 176.870 -0.269 0.000 1.223 129 L CA -0.195 54.402 54.840 -0.405 0.000 0.864 129 L CB 0.177 41.989 42.059 -0.413 0.000 1.118 129 L HN -0.130 nan 8.230 nan 0.000 0.494 130 E N 1.350 121.501 120.200 -0.081 0.000 2.376 130 E HA -0.025 4.327 4.350 0.003 0.000 0.266 130 E C 0.665 177.202 176.600 -0.105 0.000 1.009 130 E CA 0.447 56.814 56.400 -0.055 0.000 0.902 130 E CB 0.923 30.642 29.700 0.032 0.000 0.972 130 E HN 0.542 nan 8.360 nan 0.000 0.439 131 S N 3.451 119.081 115.700 -0.116 0.000 2.506 131 S HA 0.049 4.521 4.470 0.003 0.000 0.219 131 S C 0.350 174.911 174.600 -0.064 0.000 1.031 131 S CA 0.139 58.265 58.200 -0.122 0.000 0.911 131 S CB -0.070 63.041 63.200 -0.147 0.000 0.812 131 S HN 0.643 nan 8.310 nan 0.000 0.497 132 N N 0.945 119.627 118.700 -0.029 0.000 2.693 132 N HA -0.152 4.590 4.740 0.003 0.000 0.249 132 N C 0.528 176.040 175.510 0.004 0.000 1.119 132 N CA 0.911 53.963 53.050 0.003 0.000 0.717 132 N CB -1.800 36.704 38.487 0.028 0.000 1.071 132 N HN 0.574 nan 8.380 nan 0.000 0.555 133 I N 0.582 121.154 120.570 0.003 0.000 2.335 133 I HA -0.280 3.892 4.170 0.003 0.000 0.251 133 I C 1.863 178.011 176.117 0.052 0.000 1.129 133 I CA 1.629 62.959 61.300 0.051 0.000 1.402 133 I CB -0.170 37.885 38.000 0.091 0.000 1.069 133 I HN 0.286 nan 8.210 nan 0.000 0.424 134 N N 0.779 119.496 118.700 0.027 0.000 2.521 134 N HA -0.120 4.622 4.740 0.003 0.000 0.188 134 N C 1.124 176.649 175.510 0.024 0.000 1.146 134 N CA 0.729 53.793 53.050 0.023 0.000 0.893 134 N CB -0.248 38.245 38.487 0.011 0.000 0.975 134 N HN 0.323 nan 8.380 nan 0.000 0.451 135 K N -0.186 120.231 120.400 0.027 0.000 2.373 135 K HA 0.275 4.597 4.320 0.003 0.000 0.200 135 K C -0.024 176.590 176.600 0.024 0.000 1.054 135 K CA -0.242 56.061 56.287 0.027 0.000 1.065 135 K CB 0.622 33.144 32.500 0.036 0.000 0.886 135 K HN 0.131 nan 8.250 nan 0.000 0.546 136 L N 2.883 124.123 121.223 0.029 0.000 2.453 136 L HA 0.025 4.367 4.340 0.003 0.000 0.272 136 L C 0.987 177.875 176.870 0.030 0.000 1.182 136 L CA -0.120 54.736 54.840 0.027 0.000 0.858 136 L CB 0.097 42.184 42.059 0.047 0.000 1.120 136 L HN 0.191 nan 8.230 nan 0.000 0.474 137 T N -1.704 112.859 114.554 0.015 0.000 2.813 137 T HA 0.040 4.392 4.350 0.003 0.000 0.297 137 T C 0.912 175.626 174.700 0.025 0.000 1.036 137 T CA -0.614 61.493 62.100 0.013 0.000 1.044 137 T CB 1.444 70.311 68.868 -0.000 0.000 0.993 137 T HN 0.639 nan 8.240 nan 0.000 0.535 138 E N 0.483 120.694 120.200 0.019 0.000 2.110 138 E HA -0.153 4.199 4.350 0.003 0.000 0.193 138 E C 1.532 178.146 176.600 0.023 0.000 0.988 138 E CA 1.557 57.971 56.400 0.024 0.000 0.804 138 E CB -0.606 29.101 29.700 0.011 0.000 0.745 138 E HN 0.700 nan 8.360 nan 0.000 0.458 139 D N -0.345 120.060 120.400 0.008 0.000 2.123 139 D HA -0.172 4.469 4.640 0.003 0.000 0.196 139 D C 1.990 178.289 176.300 -0.001 0.000 0.992 139 D CA 1.298 55.298 54.000 -0.000 0.000 0.833 139 D CB -0.248 40.545 40.800 -0.010 0.000 0.954 139 D HN 0.076 nan 8.370 nan 0.000 0.455 140 R N 1.545 122.043 120.500 -0.003 0.000 2.075 140 R HA -0.040 4.302 4.340 0.003 0.000 0.232 140 R C 1.888 178.193 176.300 0.008 0.000 1.126 140 R CA 1.399 57.488 56.100 -0.019 0.000 0.963 140 R CB -0.192 30.090 30.300 -0.031 0.000 0.858 140 R HN 0.058 nan 8.270 nan 0.000 0.435 141 K N -0.044 120.405 120.400 0.083 0.000 2.103 141 K HA -0.189 4.133 4.320 0.003 0.000 0.207 141 K C 1.984 178.703 176.600 0.197 0.000 1.048 141 K CA 1.617 58.044 56.287 0.234 0.000 0.930 141 K CB -0.162 32.496 32.500 0.263 0.000 0.716 141 K HN 0.153 nan 8.250 nan 0.000 0.444 142 E N 0.761 121.014 120.200 0.088 0.000 2.051 142 E HA -0.139 4.213 4.350 0.003 0.000 0.192 142 E C 1.999 178.614 176.600 0.024 0.000 0.991 142 E CA 1.775 58.206 56.400 0.052 0.000 0.799 142 E CB -0.581 29.131 29.700 0.020 0.000 0.748 142 E HN 0.312 nan 8.360 nan 0.000 0.449 143 G N 0.619 109.413 108.800 -0.010 0.000 2.418 143 G HA2 -0.227 3.735 3.960 0.003 0.000 0.217 143 G HA3 -0.227 3.735 3.960 0.003 0.000 0.217 143 G C 1.615 176.454 174.900 -0.103 0.000 1.158 143 G CA 0.963 46.027 45.100 -0.059 0.000 0.771 143 G HN 0.312 nan 8.290 nan 0.000 0.545 144 L N -0.398 120.766 121.223 -0.098 0.000 2.093 144 L HA 0.003 4.345 4.340 0.003 0.000 0.208 144 L C 3.151 179.991 176.870 -0.050 0.000 1.085 144 L CA 0.724 55.444 54.840 -0.200 0.000 0.755 144 L CB -0.343 41.427 42.059 -0.481 0.000 0.904 144 L HN 0.158 nan 8.230 nan 0.000 0.435 145 R N -0.361 120.223 120.500 0.141 0.000 2.096 145 R HA -0.156 4.186 4.340 0.003 0.000 0.235 145 R C 2.338 178.657 176.300 0.033 0.000 1.127 145 R CA 1.012 57.205 56.100 0.156 0.000 0.968 145 R CB -0.174 30.206 30.300 0.132 0.000 0.861 145 R HN 0.413 nan 8.270 nan 0.000 0.440 146 Q N 0.583 120.365 119.800 -0.029 0.000 2.119 146 Q HA -0.067 4.275 4.340 0.003 0.000 0.201 146 Q C 2.285 178.205 176.000 -0.133 0.000 0.972 146 Q CA 1.088 56.854 55.803 -0.061 0.000 0.847 146 Q CB -0.148 28.551 28.738 -0.066 0.000 0.903 146 Q HN 0.393 nan 8.270 nan 0.000 0.433 147 L N -0.182 120.872 121.223 -0.282 0.000 2.046 147 L HA -0.159 4.183 4.340 0.003 0.000 0.208 147 L C 2.419 178.993 176.870 -0.495 0.000 1.077 147 L CA 0.703 55.186 54.840 -0.595 0.000 0.747 147 L CB -0.508 40.852 42.059 -1.164 0.000 0.896 147 L HN 0.023 nan 8.230 nan 0.000 0.432 148 V N -0.228 119.552 119.914 -0.222 0.000 2.295 148 V HA -0.344 3.778 4.120 0.003 0.000 0.246 148 V C 2.471 178.692 176.094 0.212 0.000 1.049 148 V CA 2.051 64.442 62.300 0.151 0.000 1.024 148 V CB -0.395 31.559 31.823 0.218 0.000 0.648 148 V HN 0.404 nan 8.190 nan 0.000 0.447 149 M N -0.639 119.031 119.600 0.117 0.000 2.213 149 M HA -0.160 4.322 4.480 0.003 0.000 0.263 149 M C 2.209 178.605 176.300 0.159 0.000 1.062 149 M CA 1.914 57.294 55.300 0.134 0.000 1.105 149 M CB -0.698 31.947 32.600 0.075 0.000 1.385 149 M HN 0.390 nan 8.290 nan 0.000 0.417 150 T N 0.431 115.047 114.554 0.103 0.000 2.746 150 T HA -0.162 4.190 4.350 0.003 0.000 0.267 150 T C 1.403 176.261 174.700 0.263 0.000 1.039 150 T CA 1.317 63.483 62.100 0.111 0.000 1.142 150 T CB -0.434 68.427 68.868 -0.012 0.000 0.866 150 T HN 0.364 nan 8.240 nan 0.000 0.444 151 F N 1.825 121.891 119.950 0.193 0.000 2.102 151 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 151 F C 2.575 178.526 175.800 0.252 0.000 1.105 151 F CA 1.416 59.606 58.000 0.316 0.000 1.239 151 F CB -0.299 38.979 39.000 0.462 0.000 0.991 151 F HN 0.116 nan 8.300 nan 0.000 0.474 152 Q N -1.131 118.939 119.800 0.451 0.000 2.135 152 Q HA -0.289 4.053 4.340 0.003 0.000 0.204 152 Q C 2.051 178.137 176.000 0.143 0.000 0.981 152 Q CA 1.979 57.953 55.803 0.284 0.000 0.856 152 Q CB -0.496 28.402 28.738 0.267 0.000 0.902 152 Q HN 0.638 nan 8.270 nan 0.000 0.425 153 H N -0.221 118.907 119.070 0.097 0.000 2.299 153 H HA -0.160 4.398 4.556 0.002 0.000 0.302 153 H C 1.717 177.082 175.328 0.060 0.000 1.078 153 H CA 1.730 57.819 56.048 0.068 0.000 1.323 153 H CB -0.233 29.576 29.762 0.077 0.000 1.381 153 H HN 0.242 nan 8.280 nan 0.000 0.498 154 F N 0.516 120.468 119.950 0.004 0.000 2.161 154 F HA -0.150 4.377 4.527 0.000 0.000 0.300 154 F C 1.688 177.358 175.800 -0.216 0.000 1.089 154 F CA 1.315 59.255 58.000 -0.100 0.000 1.282 154 F CB -0.151 38.792 39.000 -0.094 0.000 1.010 154 F HN 0.218 nan 8.300 nan 0.000 0.485 155 M N -0.322 119.014 119.600 -0.439 0.000 2.495 155 M HA 0.068 4.550 4.480 0.003 0.000 0.237 155 M C 1.874 177.990 176.300 -0.306 0.000 1.131 155 M CA 0.393 55.365 55.300 -0.548 0.000 1.032 155 M CB -0.744 31.399 32.600 -0.760 0.000 1.513 155 M HN 0.161 nan 8.290 nan 0.000 0.488 156 R N 0.882 121.240 120.500 -0.237 0.000 2.140 156 R HA -0.193 4.149 4.340 0.003 0.000 0.250 156 R C 1.853 178.069 176.300 -0.141 0.000 1.150 156 R CA 1.450 57.455 56.100 -0.157 0.000 0.966 156 R CB -0.047 30.144 30.300 -0.181 0.000 0.869 156 R HN 0.328 nan 8.270 nan 0.000 0.445 157 E N -0.262 119.831 120.200 -0.178 0.000 2.204 157 E HA -0.147 4.205 4.350 0.003 0.000 0.194 157 E C 1.506 178.029 176.600 -0.129 0.000 0.989 157 E CA 0.992 57.304 56.400 -0.146 0.000 0.824 157 E CB 0.186 29.787 29.700 -0.166 0.000 0.756 157 E HN 0.341 nan 8.360 nan 0.000 0.477 158 E N -0.637 119.486 120.200 -0.128 0.000 2.399 158 E HA 0.206 4.558 4.350 0.003 0.000 0.205 158 E C 0.411 177.006 176.600 -0.008 0.000 0.906 158 E CA 0.074 56.429 56.400 -0.075 0.000 0.998 158 E CB 1.079 30.752 29.700 -0.045 0.000 1.002 158 E HN 0.149 nan 8.360 nan 0.000 0.501 159 I N 1.765 122.321 120.570 -0.023 0.000 2.448 159 I HA 0.161 4.333 4.170 0.003 0.000 0.281 159 I C 0.454 176.577 176.117 0.010 0.000 1.027 159 I CA -0.190 61.120 61.300 0.016 0.000 1.111 159 I CB 1.873 39.901 38.000 0.046 0.000 1.236 159 I HN -0.251 nan 8.210 nan 0.000 0.452 160 Q N 2.918 122.727 119.800 0.014 0.000 2.324 160 Q HA 0.100 4.442 4.340 0.003 0.000 0.207 160 Q C 0.146 176.170 176.000 0.039 0.000 0.928 160 Q CA 0.704 56.517 55.803 0.016 0.000 0.890 160 Q CB 0.506 29.245 28.738 0.002 0.000 1.001 160 Q HN 0.791 nan 8.270 nan 0.000 0.517 161 D N -2.659 117.767 120.400 0.044 0.000 2.812 161 D HA 0.283 4.925 4.640 0.003 0.000 0.318 161 D C 0.088 176.423 176.300 0.058 0.000 1.234 161 D CA -0.135 53.897 54.000 0.053 0.000 0.989 161 D CB 0.449 41.272 40.800 0.038 0.000 1.442 161 D HN -0.072 nan 8.370 nan 0.000 0.537 162 A N 0.088 122.944 122.820 0.059 0.000 2.070 162 A HA -0.110 4.212 4.320 0.003 0.000 0.220 162 A C 2.048 179.658 177.584 0.042 0.000 1.159 162 A CA 2.354 54.429 52.037 0.063 0.000 0.656 162 A CB -0.980 18.060 19.000 0.066 0.000 0.800 162 A HN 0.618 nan 8.150 nan 0.000 0.453 163 S N -0.619 115.099 115.700 0.030 0.000 2.442 163 S HA -0.195 4.277 4.470 0.003 0.000 0.236 163 S C 1.518 176.122 174.600 0.007 0.000 1.007 163 S CA 1.394 59.604 58.200 0.018 0.000 0.965 163 S CB -0.326 62.882 63.200 0.014 0.000 0.773 163 S HN 0.701 nan 8.310 nan 0.000 0.504 164 Q N 0.246 120.051 119.800 0.009 0.000 2.319 164 Q HA 0.452 4.794 4.340 0.003 0.000 0.202 164 Q C -0.283 175.696 176.000 -0.035 0.000 0.896 164 Q CA -0.052 55.751 55.803 -0.001 0.000 0.942 164 Q CB 0.321 29.069 28.738 0.017 0.000 1.083 164 Q HN 0.528 nan 8.270 nan 0.000 0.510 165 L N 0.710 121.904 121.223 -0.048 0.000 2.322 165 L HA 0.512 4.854 4.340 0.003 0.000 0.269 165 L C -2.255 174.541 176.870 -0.123 0.000 1.012 165 L CA -2.611 52.137 54.840 -0.153 0.000 0.815 165 L CB 1.147 43.168 42.059 -0.063 0.000 1.295 165 L HN -0.165 nan 8.230 nan 0.000 0.438 166 P HA 0.037 nan 4.420 nan 0.000 0.269 166 P C -2.495 174.863 177.300 0.098 0.000 1.217 166 P CA -0.748 62.326 63.100 -0.044 0.000 0.783 166 P CB -0.386 31.301 31.700 -0.021 0.000 0.898 167 P HA -0.024 nan 4.420 nan 0.000 0.264 167 P C 0.128 177.528 177.300 0.167 0.000 1.193 167 P CA 0.813 63.975 63.100 0.103 0.000 0.763 167 P CB -0.078 31.660 31.700 0.064 0.000 0.810 168 A N 2.349 125.257 122.820 0.147 0.000 2.816 168 A HA -0.263 4.059 4.320 0.003 0.000 0.270 168 A C 0.217 177.909 177.584 0.180 0.000 1.413 168 A CA 0.381 52.503 52.037 0.142 0.000 0.866 168 A CB -2.769 16.306 19.000 0.124 0.000 1.032 168 A HN 0.497 nan 8.150 nan 0.000 0.642 169 F N 1.382 121.367 119.950 0.058 0.000 2.541 169 F HA 0.368 4.896 4.527 0.001 0.000 0.378 169 F C 0.634 176.447 175.800 0.022 0.000 1.068 169 F CA 0.633 58.661 58.000 0.046 0.000 1.199 169 F CB 0.416 39.427 39.000 0.020 0.000 1.091 169 F HN 0.347 nan 8.300 nan 0.000 0.555 170 D N 7.037 127.294 120.400 -0.238 0.000 2.381 170 D HA 0.139 4.781 4.640 0.003 0.000 0.235 170 D C 1.010 177.183 176.300 -0.212 0.000 1.068 170 D CA -0.296 53.631 54.000 -0.121 0.000 0.832 170 D CB 1.182 41.936 40.800 -0.077 0.000 1.101 170 D HN 0.649 nan 8.370 nan 0.000 0.515 171 L N 3.590 124.791 121.223 -0.036 0.000 2.083 171 L HA -0.147 4.195 4.340 0.003 0.000 0.209 171 L C 2.206 179.124 176.870 0.081 0.000 1.083 171 L CA 0.904 55.712 54.840 -0.053 0.000 0.752 171 L CB -0.340 41.726 42.059 0.012 0.000 0.899 171 L HN 0.487 nan 8.230 nan 0.000 0.433 172 F N 1.002 120.957 119.950 0.008 0.000 2.102 172 F HA -0.258 4.271 4.527 0.003 0.000 0.298 172 F C 2.623 178.415 175.800 -0.013 0.000 1.105 172 F CA 1.995 60.021 58.000 0.044 0.000 1.239 172 F CB -0.077 38.928 39.000 0.008 0.000 0.991 172 F HN 0.072 nan 8.300 nan 0.000 0.474 173 E N 0.211 120.459 120.200 0.079 0.000 2.110 173 E HA -0.217 4.135 4.350 0.003 0.000 0.193 173 E C 2.256 178.713 176.600 -0.240 0.000 0.988 173 E CA 0.989 57.329 56.400 -0.099 0.000 0.804 173 E CB -0.312 29.311 29.700 -0.128 0.000 0.745 173 E HN 0.481 nan 8.360 nan 0.000 0.458 174 A N 0.440 123.081 122.820 -0.299 0.000 1.883 174 A HA -0.174 4.148 4.320 0.003 0.000 0.217 174 A C 1.900 179.362 177.584 -0.203 0.000 1.186 174 A CA 1.377 53.263 52.037 -0.251 0.000 0.624 174 A CB -0.898 17.868 19.000 -0.390 0.000 0.822 174 A HN 0.351 nan 8.150 nan 0.000 0.444 175 F N 0.104 119.965 119.950 -0.148 0.000 2.186 175 F HA -0.035 4.496 4.527 0.006 0.000 0.299 175 F C 2.782 178.452 175.800 -0.216 0.000 1.090 175 F CA 0.757 58.664 58.000 -0.154 0.000 1.307 175 F CB -0.601 38.285 39.000 -0.191 0.000 1.019 175 F HN 0.257 nan 8.300 nan 0.000 0.489 176 A N -0.003 122.717 122.820 -0.166 0.000 1.940 176 A HA -0.235 4.087 4.320 0.003 0.000 0.219 176 A C 2.228 179.721 177.584 -0.150 0.000 1.176 176 A CA 1.833 53.743 52.037 -0.211 0.000 0.631 176 A CB -0.614 18.222 19.000 -0.273 0.000 0.814 176 A HN 0.354 nan 8.150 nan 0.000 0.446 177 K N -0.591 119.697 120.400 -0.186 0.000 2.057 177 K HA -0.032 4.290 4.320 0.003 0.000 0.206 177 K C 1.827 178.369 176.600 -0.096 0.000 1.050 177 K CA 1.271 57.426 56.287 -0.220 0.000 0.935 177 K CB -0.331 31.867 32.500 -0.502 0.000 0.715 177 K HN 0.286 nan 8.250 nan 0.000 0.439 178 V N 1.929 121.838 119.914 -0.009 0.000 2.343 178 V HA -0.256 3.866 4.120 0.003 0.000 0.247 178 V C 2.186 178.293 176.094 0.022 0.000 1.051 178 V CA 1.381 63.725 62.300 0.075 0.000 1.036 178 V CB -0.426 31.468 31.823 0.117 0.000 0.654 178 V HN 0.268 nan 8.190 nan 0.000 0.451 179 I N 1.017 121.575 120.570 -0.021 0.000 2.163 179 I HA -0.223 3.948 4.170 0.003 0.000 0.243 179 I C 2.335 178.339 176.117 -0.189 0.000 1.085 179 I CA 2.274 63.516 61.300 -0.096 0.000 1.347 179 I CB -1.409 36.519 38.000 -0.119 0.000 1.044 179 I HN 0.640 nan 8.210 nan 0.000 0.408 180 C N -0.755 118.460 119.300 -0.142 0.000 2.780 180 C HA 0.364 4.826 4.460 0.003 0.000 0.287 180 C C 1.189 176.195 174.990 0.027 0.000 1.288 180 C CA -0.507 58.443 59.018 -0.113 0.000 1.713 180 C CB -1.180 26.579 27.740 0.033 0.000 1.955 180 C HN 0.422 nan 8.230 nan 0.000 0.613 181 N N 0.492 119.178 118.700 -0.024 0.000 2.143 181 N HA 0.112 4.854 4.740 0.003 0.000 0.229 181 N C -0.372 175.135 175.510 -0.006 0.000 1.294 181 N CA 0.064 53.104 53.050 -0.017 0.000 0.883 181 N CB 0.847 39.370 38.487 0.059 0.000 1.148 181 N HN 0.316 nan 8.380 nan 0.000 0.511 182 S N 0.785 116.477 115.700 -0.013 0.000 2.548 182 S HA 0.353 4.825 4.470 0.003 0.000 0.277 182 S C -0.258 174.335 174.600 -0.011 0.000 1.315 182 S CA -0.028 58.227 58.200 0.092 0.000 1.050 182 S CB 0.401 63.651 63.200 0.084 0.000 0.918 182 S HN 0.070 nan 8.310 nan 0.000 0.497 183 F N 1.250 121.344 119.950 0.241 0.000 2.436 183 F HA 0.280 4.809 4.527 0.003 0.000 0.340 183 F C 1.000 176.903 175.800 0.172 0.000 1.113 183 F CA -0.645 57.514 58.000 0.266 0.000 1.022 183 F CB 1.367 40.634 39.000 0.446 0.000 1.128 183 F HN 0.308 nan 8.300 nan 0.000 0.466 184 T N 5.359 120.061 114.554 0.247 0.000 2.723 184 T HA 0.399 4.751 4.350 0.003 0.000 0.297 184 T C 0.215 174.798 174.700 -0.195 0.000 0.925 184 T CA -0.262 61.887 62.100 0.081 0.000 1.030 184 T CB -0.151 68.775 68.868 0.096 0.000 0.905 184 T HN 0.271 nan 8.240 nan 0.000 0.502 185 I N 3.311 123.660 120.570 -0.368 0.000 2.416 185 I HA 0.222 4.394 4.170 0.003 0.000 0.288 185 I C 0.289 176.160 176.117 -0.411 0.000 1.051 185 I CA -0.435 60.323 61.300 -0.903 0.000 1.375 185 I CB 0.435 38.152 38.000 -0.472 0.000 1.407 185 I HN 0.556 nan 8.210 nan 0.000 0.516 186 C N 5.767 124.857 119.300 -0.351 0.000 2.411 186 C HA 0.401 4.863 4.460 0.003 0.000 0.330 186 C C 0.475 175.550 174.990 0.141 0.000 1.224 186 C CA -0.846 58.188 59.018 0.027 0.000 1.770 186 C CB 0.892 28.724 27.740 0.154 0.000 2.297 186 C HN 0.841 nan 8.230 nan 0.000 0.507 187 N N 1.738 120.543 118.700 0.175 0.000 2.322 187 N HA 0.317 5.059 4.740 0.003 0.000 0.270 187 N C 0.907 176.565 175.510 0.247 0.000 1.286 187 N CA 0.072 53.255 53.050 0.223 0.000 0.948 187 N CB 0.154 38.791 38.487 0.250 0.000 1.164 187 N HN 0.647 nan 8.380 nan 0.000 0.551 188 A N -0.575 122.401 122.820 0.261 0.000 1.978 188 A HA -0.175 4.146 4.320 0.003 0.000 0.220 188 A C 1.419 179.118 177.584 0.192 0.000 1.170 188 A CA 1.635 53.837 52.037 0.275 0.000 0.636 188 A CB -0.803 18.352 19.000 0.259 0.000 0.810 188 A HN 0.771 nan 8.150 nan 0.000 0.448 189 E N -1.126 119.164 120.200 0.148 0.000 2.489 189 E HA 0.175 4.527 4.350 0.003 0.000 0.193 189 E C 0.446 177.096 176.600 0.083 0.000 1.057 189 E CA 0.057 56.509 56.400 0.086 0.000 0.866 189 E CB 0.082 29.807 29.700 0.041 0.000 0.916 189 E HN 0.346 nan 8.360 nan 0.000 0.500 190 M N -0.466 119.211 119.600 0.128 0.000 2.921 190 M HA -0.229 4.253 4.480 0.003 0.000 0.206 190 M C -0.038 176.321 176.300 0.097 0.000 0.574 190 M CA 0.487 55.867 55.300 0.133 0.000 0.746 190 M CB -2.280 30.399 32.600 0.131 0.000 2.693 190 M HN 0.292 nan 8.290 nan 0.000 0.439 191 Q N 1.994 121.834 119.800 0.067 0.000 2.286 191 Q HA 0.329 4.671 4.340 0.003 0.000 0.257 191 Q C -0.172 175.866 176.000 0.063 0.000 0.941 191 Q CA 0.345 56.154 55.803 0.010 0.000 0.912 191 Q CB 0.783 29.442 28.738 -0.132 0.000 1.192 191 Q HN 0.332 nan 8.270 nan 0.000 0.410 192 E N 2.748 122.979 120.200 0.052 0.000 2.366 192 E HA 0.051 4.403 4.350 0.003 0.000 0.266 192 E C 0.190 176.858 176.600 0.113 0.000 1.015 192 E CA 0.196 56.635 56.400 0.066 0.000 0.906 192 E CB 0.679 30.412 29.700 0.055 0.000 0.979 192 E HN 0.641 nan 8.360 nan 0.000 0.443 193 V N 0.048 120.034 119.914 0.120 0.000 3.485 193 V HA 0.460 4.582 4.120 0.003 0.000 0.280 193 V C 0.553 176.727 176.094 0.133 0.000 1.495 193 V CA 0.360 62.771 62.300 0.185 0.000 1.018 193 V CB 0.729 32.700 31.823 0.247 0.000 0.818 193 V HN 0.578 nan 8.190 nan 0.000 0.436 194 G N -0.817 108.037 108.800 0.089 0.000 2.600 194 G HA2 0.590 4.552 3.960 0.003 0.000 0.293 194 G HA3 0.590 4.552 3.960 0.003 0.000 0.293 194 G C -2.099 172.864 174.900 0.104 0.000 1.408 194 G CA -0.057 45.115 45.100 0.121 0.000 0.782 194 G HN 0.665 nan 8.290 nan 0.000 0.482 195 V N -0.549 119.463 119.914 0.164 0.000 2.709 195 V HA 0.970 5.092 4.120 0.003 0.000 0.308 195 V C 0.087 176.337 176.094 0.261 0.000 1.062 195 V CA 0.543 62.955 62.300 0.186 0.000 0.901 195 V CB 1.760 33.675 31.823 0.153 0.000 1.003 195 V HN 1.781 nan 8.190 nan 0.000 0.425 196 G N 4.814 113.819 108.800 0.341 0.000 2.692 196 G HA2 0.657 4.619 3.960 0.003 0.000 0.291 196 G HA3 0.657 4.619 3.960 0.003 0.000 0.291 196 G C -2.050 173.066 174.900 0.360 0.000 1.423 196 G CA -0.820 44.459 45.100 0.299 0.000 0.843 196 G HN 0.802 nan 8.290 nan 0.000 0.486 197 L N 0.276 121.575 121.223 0.126 0.000 2.322 197 L HA 0.500 4.842 4.340 0.003 0.000 0.281 197 L C -1.270 175.586 176.870 -0.025 0.000 1.014 197 L CA -0.820 54.173 54.840 0.254 0.000 0.815 197 L CB 1.806 44.020 42.059 0.259 0.000 1.247 197 L HN 0.573 nan 8.230 nan 0.000 0.421 198 Y N 3.081 123.511 120.300 0.216 0.000 2.662 198 Y HA 0.265 4.817 4.550 0.003 0.000 0.358 198 Y C -1.911 174.074 175.900 0.141 0.000 1.041 198 Y CA -1.511 56.606 58.100 0.029 0.000 1.184 198 Y CB 0.915 39.149 38.460 -0.377 0.000 1.114 198 Y HN 0.448 nan 8.280 nan 0.000 0.650 199 P HA -0.155 nan 4.420 nan 0.000 0.218 199 P C 1.510 178.991 177.300 0.301 0.000 1.148 199 P CA 1.600 64.887 63.100 0.311 0.000 0.822 199 P CB 0.459 32.313 31.700 0.256 0.000 0.784 200 S N -0.686 115.125 115.700 0.185 0.000 2.382 200 S HA -0.100 4.372 4.470 0.003 0.000 0.228 200 S C 1.746 176.280 174.600 -0.109 0.000 1.027 200 S CA 0.983 59.185 58.200 0.003 0.000 0.991 200 S CB -0.847 62.244 63.200 -0.182 0.000 0.823 200 S HN 0.067 nan 8.310 nan 0.000 0.469 201 I N 1.537 122.083 120.570 -0.040 0.000 2.676 201 I HA -0.002 4.170 4.170 0.003 0.000 0.259 201 I C 1.896 178.147 176.117 0.223 0.000 1.194 201 I CA 0.850 62.132 61.300 -0.031 0.000 1.473 201 I CB -1.524 36.342 38.000 -0.224 0.000 1.096 201 I HN 0.149 nan 8.210 nan 0.000 0.443 202 S N 0.953 116.858 115.700 0.342 0.000 2.547 202 S HA 0.029 4.501 4.470 0.003 0.000 0.235 202 S C 1.981 176.661 174.600 0.133 0.000 0.980 202 S CA 0.442 58.845 58.200 0.338 0.000 0.941 202 S CB -0.262 63.166 63.200 0.380 0.000 0.763 202 S HN 0.406 nan 8.310 nan 0.000 0.532 203 L N 0.738 121.938 121.223 -0.037 0.000 2.291 203 L HA 0.059 4.401 4.340 0.003 0.000 0.214 203 L C 0.265 177.073 176.870 -0.103 0.000 1.120 203 L CA 0.421 55.108 54.840 -0.256 0.000 0.799 203 L CB -0.280 41.545 42.059 -0.390 0.000 0.925 203 L HN 0.239 nan 8.230 nan 0.000 0.446 204 L N 1.256 122.484 121.223 0.009 0.000 2.477 204 L HA 0.022 4.364 4.340 0.003 0.000 0.272 204 L C 0.380 177.327 176.870 0.128 0.000 1.157 204 L CA -0.065 54.810 54.840 0.059 0.000 0.889 204 L CB -0.089 42.032 42.059 0.105 0.000 1.158 204 L HN 0.174 nan 8.230 nan 0.000 0.473 205 N N 0.972 119.683 118.700 0.017 0.000 2.381 205 N HA 0.084 4.826 4.740 0.003 0.000 0.254 205 N C -0.401 174.992 175.510 -0.195 0.000 1.264 205 N CA -0.457 52.550 53.050 -0.072 0.000 0.942 205 N CB 0.587 38.961 38.487 -0.188 0.000 1.190 205 N HN 0.497 nan 8.380 nan 0.000 0.495 206 H N -0.900 117.748 119.070 -0.703 0.000 2.562 206 H HA 0.367 4.926 4.556 0.004 0.000 0.352 206 H C -0.642 174.453 175.328 -0.388 0.000 1.125 206 H CA 0.087 55.606 56.048 -0.882 0.000 1.379 206 H CB 0.672 29.650 29.762 -1.307 0.000 1.464 206 H HN 0.300 nan 8.280 nan 0.000 0.563 207 S N 2.774 117.803 115.700 -1.119 0.000 2.540 207 S HA 0.231 4.703 4.470 0.003 0.000 0.275 207 S C 0.338 174.426 174.600 -0.853 0.000 1.123 207 S CA -0.793 56.945 58.200 -0.769 0.000 0.907 207 S CB 0.654 63.653 63.200 -0.334 0.000 1.081 207 S HN 0.853 nan 8.310 nan 0.000 0.476 208 C N 2.181 121.247 119.300 -0.390 0.000 2.491 208 C HA 0.262 4.724 4.460 0.003 0.000 0.277 208 C C 0.760 175.708 174.990 -0.071 0.000 1.455 208 C CA 0.181 59.137 59.018 -0.103 0.000 1.758 208 C CB -1.489 26.272 27.740 0.036 0.000 1.745 208 C HN 0.838 nan 8.230 nan 0.000 0.558 209 D N 0.306 120.650 120.400 -0.093 0.000 2.586 209 D HA 0.215 4.857 4.640 0.003 0.000 0.254 209 D C -2.467 173.796 176.300 -0.062 0.000 1.248 209 D CA -0.925 53.053 54.000 -0.037 0.000 0.843 209 D CB 0.846 41.650 40.800 0.006 0.000 1.332 209 D HN 0.152 nan 8.370 nan 0.000 0.523 210 P HA 0.272 nan 4.420 nan 0.000 0.278 210 P C 0.211 177.478 177.300 -0.055 0.000 1.266 210 P CA -0.355 62.691 63.100 -0.090 0.000 0.807 210 P CB 1.038 32.679 31.700 -0.097 0.000 1.094 211 N N -1.303 117.363 118.700 -0.056 0.000 2.205 211 N HA 0.091 4.833 4.740 0.003 0.000 0.201 211 N C -0.182 175.302 175.510 -0.043 0.000 1.128 211 N CA -0.023 53.002 53.050 -0.043 0.000 0.867 211 N CB -0.486 37.976 38.487 -0.042 0.000 0.996 211 N HN 0.198 nan 8.380 nan 0.000 0.503 212 C N -1.232 118.039 119.300 -0.048 0.000 2.973 212 C HA 0.866 5.328 4.460 0.003 0.000 0.329 212 C C -0.266 174.683 174.990 -0.068 0.000 1.327 212 C CA -0.748 58.239 59.018 -0.051 0.000 1.632 212 C CB 1.459 29.175 27.740 -0.040 0.000 2.098 212 C HN 0.331 nan 8.230 nan 0.000 0.469 213 S N 0.185 115.832 115.700 -0.087 0.000 2.537 213 S HA 0.766 5.238 4.470 0.003 0.000 0.270 213 S C -1.205 173.308 174.600 -0.146 0.000 1.142 213 S CA -0.557 57.568 58.200 -0.125 0.000 0.870 213 S CB 0.905 63.998 63.200 -0.180 0.000 1.112 213 S HN 0.772 nan 8.310 nan 0.000 0.466 214 I N 1.333 121.805 120.570 -0.163 0.000 2.607 214 I HA 0.957 5.129 4.170 0.003 0.000 0.305 214 I C -0.908 175.006 176.117 -0.338 0.000 0.995 214 I CA -0.925 60.207 61.300 -0.279 0.000 1.148 214 I CB 1.793 39.593 38.000 -0.333 0.000 1.323 214 I HN 0.432 nan 8.210 nan 0.000 0.461 215 V N 5.154 124.790 119.914 -0.464 0.000 2.888 215 V HA 0.558 4.680 4.120 0.003 0.000 0.309 215 V C -1.410 174.423 176.094 -0.436 0.000 1.114 215 V CA -0.449 61.624 62.300 -0.379 0.000 0.940 215 V CB 2.291 33.834 31.823 -0.465 0.000 1.021 215 V HN 0.665 nan 8.190 nan 0.000 0.426 216 F N 4.233 124.202 119.950 0.033 0.000 2.443 216 F HA 0.576 5.105 4.527 0.003 0.000 0.335 216 F C 0.448 176.363 175.800 0.192 0.000 1.104 216 F CA -0.446 57.593 58.000 0.066 0.000 1.013 216 F CB 1.595 40.633 39.000 0.062 0.000 1.136 216 F HN 0.472 nan 8.300 nan 0.000 0.470 217 N N 2.041 120.867 118.700 0.209 0.000 2.776 217 N HA 0.427 5.169 4.740 0.003 0.000 0.245 217 N C 0.218 175.789 175.510 0.102 0.000 1.121 217 N CA 0.654 53.685 53.050 -0.032 0.000 0.852 217 N CB 0.606 38.870 38.487 -0.371 0.000 1.142 217 N HN 0.885 nan 8.380 nan 0.000 0.514 218 G N 4.107 112.997 108.800 0.151 0.000 2.550 218 G HA2 -0.285 3.677 3.960 0.003 0.000 0.277 218 G HA3 -0.285 3.677 3.960 0.003 0.000 0.277 218 G C -1.790 173.199 174.900 0.149 0.000 1.190 218 G CA 0.089 45.271 45.100 0.137 0.000 0.971 218 G HN 0.469 nan 8.290 nan 0.000 0.559 219 P HA 0.140 nan 4.420 nan 0.000 0.241 219 P C 0.466 177.892 177.300 0.209 0.000 1.191 219 P CA 0.949 64.020 63.100 -0.047 0.000 0.771 219 P CB 0.011 31.320 31.700 -0.651 0.000 0.929 220 H N 0.508 119.641 119.070 0.105 0.000 2.722 220 H HA 0.373 4.931 4.556 0.003 0.000 0.328 220 H C -0.447 174.906 175.328 0.042 0.000 1.067 220 H CA -0.272 55.828 56.048 0.087 0.000 1.447 220 H CB 0.092 29.859 29.762 0.008 0.000 1.469 220 H HN -0.091 nan 8.280 nan 0.000 0.544 221 L N 6.459 127.363 121.223 -0.530 0.000 2.322 221 L HA 0.430 4.772 4.340 0.003 0.000 0.281 221 L C -1.425 175.081 176.870 -0.608 0.000 1.014 221 L CA -0.774 53.648 54.840 -0.696 0.000 0.815 221 L CB 0.650 42.104 42.059 -1.009 0.000 1.247 221 L HN 0.601 nan 8.230 nan 0.000 0.421 222 L N 5.743 126.709 121.223 -0.428 0.000 2.313 222 L HA 0.458 4.800 4.340 0.003 0.000 0.283 222 L C -0.802 175.926 176.870 -0.237 0.000 1.013 222 L CA -0.715 53.982 54.840 -0.237 0.000 0.816 222 L CB 1.823 43.826 42.059 -0.092 0.000 1.236 222 L HN 0.496 nan 8.230 nan 0.000 0.419 223 L N 4.784 125.926 121.223 -0.136 0.000 2.287 223 L HA 0.567 4.908 4.340 0.003 0.000 0.287 223 L C -0.525 176.312 176.870 -0.056 0.000 1.022 223 L CA 0.114 54.894 54.840 -0.099 0.000 0.814 223 L CB 0.794 42.832 42.059 -0.035 0.000 1.217 223 L HN 0.542 nan 8.230 nan 0.000 0.420 224 R N 4.051 124.507 120.500 -0.073 0.000 2.807 224 R HA 0.818 5.160 4.340 0.003 0.000 0.276 224 R C -0.840 175.431 176.300 -0.048 0.000 0.979 224 R CA -0.963 55.105 56.100 -0.053 0.000 0.928 224 R CB 1.702 31.964 30.300 -0.063 0.000 1.191 224 R HN 0.767 nan 8.270 nan 0.000 0.471 225 A N 1.107 123.906 122.820 -0.035 0.000 2.388 225 A HA 0.314 4.636 4.320 0.003 0.000 0.257 225 A C 0.937 178.498 177.584 -0.038 0.000 1.095 225 A CA -0.434 51.583 52.037 -0.035 0.000 0.791 225 A CB 0.436 19.420 19.000 -0.027 0.000 1.029 225 A HN 0.665 nan 8.150 nan 0.000 0.489 226 V N -1.131 118.761 119.914 -0.038 0.000 3.432 226 V HA 0.451 4.573 4.120 0.003 0.000 0.298 226 V C 0.241 176.323 176.094 -0.021 0.000 1.464 226 V CA -0.306 61.975 62.300 -0.031 0.000 1.046 226 V CB -0.751 31.050 31.823 -0.036 0.000 0.887 226 V HN 0.700 nan 8.190 nan 0.000 0.441 227 R N 0.182 120.667 120.500 -0.024 0.000 2.817 227 R HA 0.508 4.850 4.340 0.003 0.000 0.268 227 R C -1.406 174.879 176.300 -0.024 0.000 1.027 227 R CA -0.688 55.399 56.100 -0.022 0.000 0.928 227 R CB 0.739 31.024 30.300 -0.025 0.000 1.228 227 R HN 0.177 nan 8.270 nan 0.000 0.469 228 D N 1.485 121.871 120.400 -0.024 0.000 2.424 228 D HA 0.277 4.919 4.640 0.003 0.000 0.244 228 D C 0.029 176.311 176.300 -0.030 0.000 1.134 228 D CA 0.517 54.502 54.000 -0.025 0.000 0.881 228 D CB 0.884 41.670 40.800 -0.023 0.000 1.191 228 D HN 0.229 nan 8.370 nan 0.000 0.445 229 I N 1.604 122.155 120.570 -0.032 0.000 2.533 229 I HA 0.164 4.336 4.170 0.003 0.000 0.290 229 I C 0.391 176.483 176.117 -0.042 0.000 1.056 229 I CA -0.776 60.501 61.300 -0.039 0.000 1.057 229 I CB 2.091 40.067 38.000 -0.040 0.000 1.240 229 I HN 0.096 nan 8.210 nan 0.000 0.423 230 E N 3.652 123.824 120.200 -0.048 0.000 2.314 230 E HA 0.356 4.708 4.350 0.003 0.000 0.262 230 E C -0.712 175.850 176.600 -0.063 0.000 1.093 230 E CA -0.850 55.520 56.400 -0.050 0.000 0.908 230 E CB 1.563 31.233 29.700 -0.049 0.000 1.091 230 E HN 0.241 nan 8.360 nan 0.000 0.425 231 V N 1.867 121.744 119.914 -0.061 0.000 2.694 231 V HA 0.093 4.215 4.120 0.003 0.000 0.306 231 V C 1.439 177.472 176.094 -0.102 0.000 1.054 231 V CA 1.741 63.996 62.300 -0.075 0.000 1.161 231 V CB 0.255 32.042 31.823 -0.060 0.000 0.916 231 V HN 1.069 nan 8.190 nan 0.000 0.490 232 G N 3.273 111.985 108.800 -0.147 0.000 2.234 232 G HA2 -0.288 3.674 3.960 0.003 0.000 0.260 232 G HA3 -0.288 3.674 3.960 0.003 0.000 0.260 232 G C 0.286 175.038 174.900 -0.247 0.000 0.987 232 G CA 0.428 45.398 45.100 -0.218 0.000 0.625 232 G HN 0.823 nan 8.290 nan 0.000 0.532 233 E N 1.104 121.206 120.200 -0.165 0.000 2.360 233 E HA 0.393 4.745 4.350 0.003 0.000 0.269 233 E C 0.454 176.971 176.600 -0.138 0.000 1.022 233 E CA -0.366 55.957 56.400 -0.127 0.000 0.887 233 E CB 0.310 29.962 29.700 -0.081 0.000 0.990 233 E HN 0.429 nan 8.360 nan 0.000 0.426 234 E N 3.957 124.111 120.200 -0.076 0.000 2.384 234 E HA 0.049 4.401 4.350 0.003 0.000 0.266 234 E C -0.685 175.915 176.600 -0.000 0.000 1.012 234 E CA -0.264 56.149 56.400 0.021 0.000 0.901 234 E CB 0.575 30.368 29.700 0.154 0.000 0.967 234 E HN 0.450 nan 8.360 nan 0.000 0.435 235 L N 4.285 125.517 121.223 0.015 0.000 2.292 235 L HA 0.351 4.693 4.340 0.003 0.000 0.284 235 L C 0.330 177.194 176.870 -0.011 0.000 1.065 235 L CA -0.475 54.359 54.840 -0.009 0.000 0.806 235 L CB 1.160 43.212 42.059 -0.012 0.000 1.175 235 L HN 0.652 nan 8.230 nan 0.000 0.431 236 T N 0.886 115.419 114.554 -0.036 0.000 2.906 236 T HA 0.802 5.154 4.350 0.003 0.000 0.295 236 T C -0.516 174.153 174.700 -0.051 0.000 1.075 236 T CA -0.786 61.277 62.100 -0.061 0.000 1.005 236 T CB 2.278 71.072 68.868 -0.122 0.000 1.136 236 T HN 0.516 nan 8.240 nan 0.000 0.498 237 I N -1.594 118.959 120.570 -0.028 0.000 2.934 237 I HA 0.757 4.929 4.170 0.003 0.000 0.306 237 I C -0.496 175.608 176.117 -0.022 0.000 1.110 237 I CA -1.302 60.009 61.300 0.018 0.000 1.019 237 I CB 1.888 39.962 38.000 0.124 0.000 1.227 237 I HN 0.848 nan 8.210 nan 0.000 0.434 238 C N 4.195 123.509 119.300 0.022 0.000 2.394 238 C HA 0.402 4.864 4.460 0.003 0.000 0.362 238 C C 1.191 176.401 174.990 0.367 0.000 1.268 238 C CA -0.255 58.799 59.018 0.059 0.000 1.828 238 C CB -0.425 27.361 27.740 0.078 0.000 2.442 238 C HN 0.789 nan 8.230 nan 0.000 0.549 239 Y N 4.186 124.699 120.300 0.355 0.000 2.509 239 Y HA 0.229 4.781 4.550 0.003 0.000 0.293 239 Y C 0.956 176.935 175.900 0.130 0.000 1.133 239 Y CA 0.724 58.898 58.100 0.122 0.000 1.283 239 Y CB -0.583 37.767 38.460 -0.183 0.000 1.001 239 Y HN 0.526 nan 8.280 nan 0.000 0.555 240 L N -0.153 121.261 121.223 0.317 0.000 2.333 240 L HA 0.291 4.633 4.340 0.003 0.000 0.269 240 L C -0.072 176.905 176.870 0.177 0.000 1.010 240 L CA -1.401 53.562 54.840 0.205 0.000 0.818 240 L CB 1.222 43.359 42.059 0.130 0.000 1.306 240 L HN -0.183 nan 8.230 nan 0.000 0.430 241 D N 1.588 122.065 120.400 0.130 0.000 2.525 241 D HA -0.068 4.574 4.640 0.003 0.000 0.235 241 D C 0.907 177.197 176.300 -0.017 0.000 1.137 241 D CA 0.090 54.145 54.000 0.092 0.000 0.868 241 D CB 0.869 41.705 40.800 0.060 0.000 1.180 241 D HN 0.324 nan 8.370 nan 0.000 0.465 242 M N 3.072 122.603 119.600 -0.115 0.000 2.374 242 M HA -0.028 4.454 4.480 0.003 0.000 0.264 242 M C 0.721 176.730 176.300 -0.484 0.000 1.067 242 M CA 0.758 55.834 55.300 -0.373 0.000 1.103 242 M CB -0.652 31.431 32.600 -0.861 0.000 1.402 242 M HN 0.474 nan 8.290 nan 0.000 0.444 243 L N 0.911 121.879 121.223 -0.425 0.000 2.480 243 L HA 0.245 4.587 4.340 0.003 0.000 0.243 243 L C -0.438 176.207 176.870 -0.374 0.000 1.315 243 L CA 0.030 54.579 54.840 -0.486 0.000 1.231 243 L CB -0.740 41.108 42.059 -0.353 0.000 1.444 243 L HN 0.228 nan 8.230 nan 0.000 0.409 244 M N 0.426 119.809 119.600 -0.362 0.000 2.421 244 M HA 0.296 4.777 4.480 0.003 0.000 0.287 244 M C 0.105 176.249 176.300 -0.260 0.000 1.183 244 M CA -0.531 54.621 55.300 -0.246 0.000 0.916 244 M CB 2.953 35.473 32.600 -0.134 0.000 1.701 244 M HN 0.252 nan 8.290 nan 0.000 0.470 245 T N -1.567 112.857 114.554 -0.216 0.000 2.788 245 T HA 0.228 4.580 4.350 0.003 0.000 0.287 245 T C 1.224 175.848 174.700 -0.126 0.000 1.007 245 T CA -0.068 61.922 62.100 -0.184 0.000 1.005 245 T CB 0.927 69.703 68.868 -0.152 0.000 1.012 245 T HN 0.801 nan 8.240 nan 0.000 0.530 246 S N 0.019 115.652 115.700 -0.111 0.000 2.399 246 S HA -0.147 4.325 4.470 0.003 0.000 0.231 246 S C 1.659 176.214 174.600 -0.075 0.000 1.022 246 S CA 1.000 59.146 58.200 -0.090 0.000 0.983 246 S CB -0.718 62.427 63.200 -0.091 0.000 0.803 246 S HN 0.812 nan 8.310 nan 0.000 0.480 247 E N 1.400 121.563 120.200 -0.062 0.000 2.072 247 E HA -0.135 4.217 4.350 0.003 0.000 0.191 247 E C 2.244 178.817 176.600 -0.044 0.000 0.985 247 E CA 1.377 57.751 56.400 -0.044 0.000 0.801 247 E CB -0.177 29.511 29.700 -0.020 0.000 0.750 247 E HN 0.719 nan 8.360 nan 0.000 0.452 248 E N 0.568 120.742 120.200 -0.043 0.000 2.072 248 E HA -0.148 4.204 4.350 0.003 0.000 0.191 248 E C 2.172 178.740 176.600 -0.054 0.000 0.985 248 E CA 0.657 57.037 56.400 -0.034 0.000 0.801 248 E CB -0.000 29.686 29.700 -0.023 0.000 0.750 248 E HN 0.147 nan 8.360 nan 0.000 0.452 249 R N 0.574 121.031 120.500 -0.072 0.000 2.081 249 R HA -0.107 4.235 4.340 0.003 0.000 0.235 249 R C 2.488 178.709 176.300 -0.131 0.000 1.131 249 R CA 1.161 57.206 56.100 -0.092 0.000 0.960 249 R CB -0.336 29.915 30.300 -0.081 0.000 0.856 249 R HN 0.079 nan 8.270 nan 0.000 0.436 250 R N 1.694 122.125 120.500 -0.115 0.000 2.096 250 R HA -0.212 4.130 4.340 0.003 0.000 0.240 250 R C 2.236 178.460 176.300 -0.127 0.000 1.139 250 R CA 2.095 58.117 56.100 -0.131 0.000 0.952 250 R CB -0.140 30.106 30.300 -0.090 0.000 0.854 250 R HN 0.063 nan 8.270 nan 0.000 0.436 251 K N -0.133 120.215 120.400 -0.086 0.000 2.026 251 K HA -0.243 4.079 4.320 0.003 0.000 0.208 251 K C 2.240 178.793 176.600 -0.078 0.000 1.048 251 K CA 1.883 58.128 56.287 -0.070 0.000 0.929 251 K CB -0.076 32.398 32.500 -0.044 0.000 0.713 251 K HN 0.090 nan 8.250 nan 0.000 0.439 252 Q N 0.788 120.546 119.800 -0.069 0.000 2.119 252 Q HA -0.027 4.315 4.340 0.003 0.000 0.201 252 Q C 1.927 177.905 176.000 -0.038 0.000 0.972 252 Q CA 1.421 57.199 55.803 -0.042 0.000 0.847 252 Q CB -0.063 28.676 28.738 0.002 0.000 0.903 252 Q HN 0.406 nan 8.270 nan 0.000 0.433 253 L N -0.621 120.510 121.223 -0.152 0.000 2.141 253 L HA -0.119 4.223 4.340 0.003 0.000 0.209 253 L C 2.435 179.121 176.870 -0.306 0.000 1.094 253 L CA 1.111 55.743 54.840 -0.346 0.000 0.763 253 L CB -0.282 41.260 42.059 -0.861 0.000 0.908 253 L HN 0.155 nan 8.230 nan 0.000 0.437 254 R N -0.003 120.366 120.500 -0.218 0.000 2.055 254 R HA -0.121 4.221 4.340 0.003 0.000 0.228 254 R C 2.003 178.253 176.300 -0.083 0.000 1.143 254 R CA 1.556 57.576 56.100 -0.132 0.000 0.945 254 R CB -0.263 29.977 30.300 -0.100 0.000 0.841 254 R HN 0.261 nan 8.270 nan 0.000 0.429 255 D N 0.045 120.394 120.400 -0.086 0.000 2.117 255 D HA -0.186 4.456 4.640 0.003 0.000 0.197 255 D C 1.813 178.039 176.300 -0.123 0.000 0.987 255 D CA 1.287 55.236 54.000 -0.085 0.000 0.829 255 D CB -0.044 40.710 40.800 -0.077 0.000 0.961 255 D HN 0.278 nan 8.370 nan 0.000 0.460 256 Q N -1.369 118.320 119.800 -0.184 0.000 2.259 256 Q HA -0.036 4.306 4.340 0.003 0.000 0.201 256 Q C 0.845 176.568 176.000 -0.462 0.000 0.938 256 Q CA 0.555 56.120 55.803 -0.396 0.000 0.872 256 Q CB 0.309 28.675 28.738 -0.620 0.000 0.971 256 Q HN 0.290 nan 8.270 nan 0.000 0.494 257 Y N -1.889 118.416 120.300 0.007 0.000 2.481 257 Y HA 0.236 4.789 4.550 0.005 0.000 0.247 257 Y C 0.334 176.343 175.900 0.181 0.000 1.151 257 Y CA -0.544 57.641 58.100 0.141 0.000 1.238 257 Y CB 0.546 39.200 38.460 0.324 0.000 1.179 257 Y HN 0.077 nan 8.280 nan 0.000 0.524 258 C N 2.087 121.478 119.300 0.152 0.000 4.167 258 C HA -0.234 4.228 4.460 0.003 0.000 0.302 258 C C -0.077 175.050 174.990 0.229 0.000 1.384 258 C CA 0.284 59.375 59.018 0.122 0.000 2.041 258 C CB -3.295 24.505 27.740 0.100 0.000 1.303 258 C HN 0.528 nan 8.230 nan 0.000 0.718 259 F N -1.933 118.049 119.950 0.053 0.000 2.645 259 F HA 0.846 5.375 4.527 0.003 0.000 0.310 259 F C -0.696 175.104 175.800 0.001 0.000 1.102 259 F CA -1.137 56.876 58.000 0.020 0.000 0.952 259 F CB 1.021 40.028 39.000 0.013 0.000 1.326 259 F HN -0.042 nan 8.300 nan 0.000 0.456 260 E N 1.567 121.841 120.200 0.124 0.000 2.166 260 E HA 0.321 4.673 4.350 0.003 0.000 0.275 260 E C -1.250 175.452 176.600 0.170 0.000 0.941 260 E CA -0.544 55.874 56.400 0.031 0.000 0.784 260 E CB 1.928 31.653 29.700 0.043 0.000 1.115 260 E HN 0.853 nan 8.360 nan 0.000 0.399 261 C N 3.775 123.116 119.300 0.069 0.000 2.295 261 C HA 0.313 4.775 4.460 0.003 0.000 0.331 261 C C 0.266 175.300 174.990 0.073 0.000 1.280 261 C CA -0.476 58.634 59.018 0.154 0.000 1.746 261 C CB -0.480 27.358 27.740 0.163 0.000 2.328 261 C HN 0.717 nan 8.230 nan 0.000 0.521 262 D N 3.850 124.295 120.400 0.075 0.000 2.670 262 D HA 0.105 4.747 4.640 0.003 0.000 0.255 262 D C 0.771 177.098 176.300 0.045 0.000 1.286 262 D CA -0.227 53.797 54.000 0.040 0.000 0.830 262 D CB -0.807 40.014 40.800 0.035 0.000 1.065 262 D HN 0.684 nan 8.370 nan 0.000 0.486 263 C N -1.470 117.864 119.300 0.055 0.000 2.705 263 C HA 0.345 4.807 4.460 0.003 0.000 0.365 263 C C 2.007 177.043 174.990 0.076 0.000 1.353 263 C CA -0.900 58.161 59.018 0.072 0.000 2.339 263 C CB -0.532 27.248 27.740 0.066 0.000 2.576 263 C HN 0.335 nan 8.230 nan 0.000 0.716 264 F N 1.906 121.851 119.950 -0.008 0.000 2.120 264 F HA -0.064 4.465 4.527 0.003 0.000 0.300 264 F C 2.604 178.398 175.800 -0.010 0.000 1.095 264 F CA 2.208 60.203 58.000 -0.009 0.000 1.249 264 F CB -0.356 38.636 39.000 -0.013 0.000 0.995 264 F HN 0.700 nan 8.300 nan 0.000 0.480 265 R N -0.606 119.834 120.500 -0.101 0.000 2.081 265 R HA -0.178 4.164 4.340 0.003 0.000 0.235 265 R C 2.302 178.474 176.300 -0.214 0.000 1.131 265 R CA 1.714 57.694 56.100 -0.200 0.000 0.960 265 R CB -1.239 29.045 30.300 -0.027 0.000 0.856 265 R HN 0.373 nan 8.270 nan 0.000 0.436 266 C N 0.434 119.661 119.300 -0.122 0.000 2.457 266 C HA -0.020 4.442 4.460 0.003 0.000 0.278 266 C C 2.557 177.469 174.990 -0.129 0.000 1.309 266 C CA 0.383 59.341 59.018 -0.100 0.000 1.735 266 C CB -0.624 27.090 27.740 -0.042 0.000 1.992 266 C HN 0.505 nan 8.230 nan 0.000 0.493 267 Q N 0.269 119.980 119.800 -0.148 0.000 2.224 267 Q HA -0.143 4.199 4.340 0.003 0.000 0.203 267 Q C 2.008 177.888 176.000 -0.201 0.000 0.970 267 Q CA 1.972 57.691 55.803 -0.139 0.000 0.865 267 Q CB -0.217 28.464 28.738 -0.095 0.000 0.922 267 Q HN 0.859 nan 8.270 nan 0.000 0.445 268 T N -3.628 110.713 114.554 -0.355 0.000 3.092 268 T HA 0.116 4.468 4.350 0.003 0.000 0.258 268 T C 0.148 174.700 174.700 -0.246 0.000 1.031 268 T CA -0.296 61.594 62.100 -0.349 0.000 0.925 268 T CB 0.367 68.857 68.868 -0.631 0.000 1.036 268 T HN 0.197 nan 8.240 nan 0.000 0.544 269 Q N 1.122 120.800 119.800 -0.203 0.000 2.453 269 Q HA -0.189 4.153 4.340 0.003 0.000 0.294 269 Q C -0.617 175.297 176.000 -0.142 0.000 1.295 269 Q CA 0.691 56.407 55.803 -0.143 0.000 0.853 269 Q CB -2.014 26.664 28.738 -0.100 0.000 1.193 269 Q HN 0.763 nan 8.270 nan 0.000 0.461 270 D N 0.596 120.885 120.400 -0.185 0.000 2.520 270 D HA -0.022 4.620 4.640 0.003 0.000 0.243 270 D C 0.475 176.735 176.300 -0.066 0.000 1.160 270 D CA 1.203 55.128 54.000 -0.126 0.000 0.877 270 D CB 0.374 41.102 40.800 -0.121 0.000 1.150 270 D HN 0.272 nan 8.370 nan 0.000 0.494 271 K N 1.838 122.224 120.400 -0.024 0.000 3.587 271 K HA -0.232 4.090 4.320 0.003 0.000 0.294 271 K C 0.560 177.136 176.600 -0.039 0.000 1.279 271 K CA 1.131 57.432 56.287 0.023 0.000 1.004 271 K CB -1.078 31.477 32.500 0.091 0.000 1.276 271 K HN 0.464 nan 8.250 nan 0.000 0.459 272 D N 0.731 121.077 120.400 -0.090 0.000 2.104 272 D HA -0.137 4.505 4.640 0.003 0.000 0.194 272 D C 1.931 178.167 176.300 -0.107 0.000 0.994 272 D CA 1.823 55.746 54.000 -0.128 0.000 0.830 272 D CB -0.244 40.492 40.800 -0.107 0.000 0.959 272 D HN 0.501 nan 8.370 nan 0.000 0.452 273 A N 0.968 123.756 122.820 -0.054 0.000 1.877 273 A HA -0.204 4.118 4.320 0.003 0.000 0.216 273 A C 1.848 179.419 177.584 -0.021 0.000 1.186 273 A CA 1.921 53.942 52.037 -0.028 0.000 0.620 273 A CB -0.521 18.476 19.000 -0.004 0.000 0.822 273 A HN 0.048 nan 8.150 nan 0.000 0.443 274 D N -0.440 119.966 120.400 0.011 0.000 2.144 274 D HA -0.117 4.525 4.640 0.003 0.000 0.199 274 D C 1.973 178.306 176.300 0.055 0.000 0.984 274 D CA 1.243 55.279 54.000 0.058 0.000 0.834 274 D CB -0.374 40.495 40.800 0.115 0.000 0.955 274 D HN 0.478 nan 8.370 nan 0.000 0.465 275 M N -0.381 119.192 119.600 -0.045 0.000 2.279 275 M HA -0.072 4.410 4.480 0.003 0.000 0.264 275 M C 1.016 177.082 176.300 -0.390 0.000 1.062 275 M CA 0.960 56.087 55.300 -0.287 0.000 1.099 275 M CB 0.089 32.371 32.600 -0.529 0.000 1.394 275 M HN -0.033 nan 8.290 nan 0.000 0.426 276 L N 0.327 121.351 121.223 -0.333 0.000 3.017 276 L HA 0.168 4.510 4.340 0.003 0.000 0.255 276 L C 0.674 177.427 176.870 -0.195 0.000 1.247 276 L CA -0.606 53.924 54.840 -0.517 0.000 1.038 276 L CB -0.552 41.209 42.059 -0.496 0.000 1.380 276 L HN 0.196 nan 8.230 nan 0.000 0.548 277 T N -1.838 112.671 114.554 -0.074 0.000 2.860 277 T HA 0.613 4.965 4.350 0.003 0.000 0.299 277 T C 0.681 175.474 174.700 0.155 0.000 1.045 277 T CA 0.293 62.430 62.100 0.063 0.000 1.071 277 T CB 1.818 70.717 68.868 0.051 0.000 0.985 277 T HN 0.444 nan 8.240 nan 0.000 0.537 278 G N 1.031 109.952 108.800 0.202 0.000 2.631 278 G HA2 -0.040 3.922 3.960 0.003 0.000 0.504 278 G HA3 -0.040 3.922 3.960 0.003 0.000 0.504 278 G C -0.903 174.180 174.900 0.304 0.000 1.306 278 G CA -0.365 44.881 45.100 0.243 0.000 0.897 278 G HN 1.144 nan 8.290 nan 0.000 0.520 279 D N -0.432 120.091 120.400 0.205 0.000 2.348 279 D HA 0.380 5.022 4.640 0.003 0.000 0.253 279 D C 1.442 177.652 176.300 -0.150 0.000 1.161 279 D CA 0.528 54.565 54.000 0.061 0.000 0.876 279 D CB 0.898 41.707 40.800 0.015 0.000 1.160 279 D HN 0.557 nan 8.370 nan 0.000 0.459 280 E N 2.399 122.370 120.200 -0.382 0.000 2.085 280 E HA -0.305 4.047 4.350 0.003 0.000 0.194 280 E C 1.374 177.422 176.600 -0.920 0.000 0.994 280 E CA 0.896 56.609 56.400 -1.146 0.000 0.801 280 E CB 0.197 29.486 29.700 -0.684 0.000 0.743 280 E HN 0.511 nan 8.360 nan 0.000 0.453 281 Q N 0.360 119.895 119.800 -0.441 0.000 2.124 281 Q HA -0.108 4.234 4.340 0.003 0.000 0.202 281 Q C 2.011 177.872 176.000 -0.233 0.000 0.977 281 Q CA 1.415 57.036 55.803 -0.302 0.000 0.850 281 Q CB -0.148 28.485 28.738 -0.175 0.000 0.901 281 Q HN 0.232 nan 8.270 nan 0.000 0.429 282 V N 0.405 120.217 119.914 -0.169 0.000 2.283 282 V HA -0.200 3.922 4.120 0.003 0.000 0.243 282 V C 2.109 178.225 176.094 0.037 0.000 1.039 282 V CA 1.902 64.179 62.300 -0.037 0.000 1.016 282 V CB -1.163 30.683 31.823 0.037 0.000 0.650 282 V HN 0.669 nan 8.190 nan 0.000 0.449 283 W N 0.253 121.569 121.300 0.026 0.000 2.519 283 W HA 0.012 4.674 4.660 0.003 0.000 0.266 283 W C 1.812 178.270 176.519 -0.102 0.000 1.253 283 W CA 0.459 57.828 57.345 0.039 0.000 1.274 283 W CB -0.822 28.746 29.460 0.179 0.000 1.114 283 W HN 0.168 nan 8.180 nan 0.000 0.596 284 K N 1.535 121.824 120.400 -0.184 0.000 2.097 284 K HA -0.128 4.194 4.320 0.003 0.000 0.205 284 K C 1.749 178.281 176.600 -0.112 0.000 1.050 284 K CA 1.584 57.755 56.287 -0.194 0.000 0.938 284 K CB -0.345 31.943 32.500 -0.353 0.000 0.718 284 K HN 0.342 nan 8.250 nan 0.000 0.442 285 E N 0.422 120.571 120.200 -0.085 0.000 2.072 285 E HA -0.114 4.238 4.350 0.003 0.000 0.191 285 E C 2.055 178.645 176.600 -0.017 0.000 0.985 285 E CA 0.857 57.228 56.400 -0.048 0.000 0.801 285 E CB 0.058 29.737 29.700 -0.036 0.000 0.750 285 E HN -0.036 nan 8.360 nan 0.000 0.452 286 V N 1.284 121.214 119.914 0.026 0.000 2.358 286 V HA -0.278 3.844 4.120 0.003 0.000 0.246 286 V C 2.489 178.589 176.094 0.011 0.000 1.047 286 V CA 1.951 64.286 62.300 0.059 0.000 1.035 286 V CB -0.501 31.409 31.823 0.145 0.000 0.658 286 V HN 0.301 nan 8.190 nan 0.000 0.452 287 Q N 0.032 119.764 119.800 -0.113 0.000 2.096 287 Q HA -0.305 4.037 4.340 0.003 0.000 0.204 287 Q C 2.241 178.170 176.000 -0.118 0.000 0.982 287 Q CA 2.259 57.892 55.803 -0.284 0.000 0.850 287 Q CB -0.067 28.256 28.738 -0.690 0.000 0.901 287 Q HN 0.668 nan 8.270 nan 0.000 0.422 288 E N 0.066 120.214 120.200 -0.086 0.000 2.047 288 E HA -0.109 4.243 4.350 0.003 0.000 0.191 288 E C 1.940 178.526 176.600 -0.024 0.000 0.987 288 E CA 1.842 58.211 56.400 -0.051 0.000 0.799 288 E CB -0.273 29.397 29.700 -0.050 0.000 0.752 288 E HN 0.293 nan 8.360 nan 0.000 0.449 289 S N 0.091 115.783 115.700 -0.012 0.000 2.399 289 S HA -0.086 4.386 4.470 0.003 0.000 0.231 289 S C 1.859 176.468 174.600 0.015 0.000 1.022 289 S CA 0.865 59.067 58.200 0.004 0.000 0.983 289 S CB -0.291 62.917 63.200 0.013 0.000 0.803 289 S HN 0.269 nan 8.310 nan 0.000 0.480 290 L N 1.080 122.318 121.223 0.025 0.000 2.191 290 L HA -0.150 4.192 4.340 0.003 0.000 0.212 290 L C 2.299 179.190 176.870 0.035 0.000 1.103 290 L CA 1.082 55.949 54.840 0.045 0.000 0.769 290 L CB -0.347 41.759 42.059 0.079 0.000 0.908 290 L HN 0.289 nan 8.230 nan 0.000 0.438 291 K N -0.034 120.377 120.400 0.018 0.000 2.032 291 K HA -0.256 4.066 4.320 0.003 0.000 0.209 291 K C 2.156 178.765 176.600 0.016 0.000 1.048 291 K CA 1.554 57.850 56.287 0.016 0.000 0.927 291 K CB -0.113 32.389 32.500 0.003 0.000 0.712 291 K HN 0.176 nan 8.250 nan 0.000 0.441 292 K N 1.105 121.511 120.400 0.009 0.000 2.062 292 K HA -0.057 4.265 4.320 0.003 0.000 0.205 292 K C 2.074 178.679 176.600 0.010 0.000 1.051 292 K CA 0.925 57.214 56.287 0.003 0.000 0.941 292 K CB -0.002 32.496 32.500 -0.003 0.000 0.719 292 K HN 0.018 nan 8.250 nan 0.000 0.440 293 I N 1.358 121.940 120.570 0.019 0.000 2.163 293 I HA -0.294 3.878 4.170 0.003 0.000 0.243 293 I C 2.089 178.222 176.117 0.027 0.000 1.085 293 I CA 1.570 62.886 61.300 0.026 0.000 1.347 293 I CB -0.213 37.809 38.000 0.037 0.000 1.044 293 I HN 0.271 nan 8.210 nan 0.000 0.408 294 E N 0.211 120.433 120.200 0.036 0.000 2.150 294 E HA -0.261 4.091 4.350 0.003 0.000 0.193 294 E C 2.072 178.695 176.600 0.038 0.000 0.985 294 E CA 1.016 57.439 56.400 0.038 0.000 0.814 294 E CB -0.082 29.647 29.700 0.049 0.000 0.752 294 E HN 0.487 nan 8.360 nan 0.000 0.466 295 E N 0.940 121.168 120.200 0.047 0.000 2.072 295 E HA -0.178 4.174 4.350 0.003 0.000 0.191 295 E C 2.118 178.786 176.600 0.113 0.000 0.985 295 E CA 0.603 57.056 56.400 0.088 0.000 0.801 295 E CB 0.054 29.781 29.700 0.044 0.000 0.750 295 E HN 0.193 nan 8.360 nan 0.000 0.452 296 L N 0.833 122.069 121.223 0.021 0.000 2.046 296 L HA -0.183 4.159 4.340 0.003 0.000 0.208 296 L C 2.796 179.611 176.870 -0.092 0.000 1.077 296 L CA 1.461 56.288 54.840 -0.021 0.000 0.747 296 L CB -0.380 41.658 42.059 -0.034 0.000 0.896 296 L HN 0.109 nan 8.230 nan 0.000 0.432 297 K N 0.409 120.739 120.400 -0.117 0.000 2.097 297 K HA -0.173 4.149 4.320 0.003 0.000 0.206 297 K C 2.104 178.513 176.600 -0.319 0.000 1.049 297 K CA 1.252 57.368 56.287 -0.285 0.000 0.933 297 K CB -0.088 32.363 32.500 -0.081 0.000 0.717 297 K HN 0.260 nan 8.250 nan 0.000 0.442 298 A N 0.328 123.086 122.820 -0.103 0.000 2.019 298 A HA -0.157 4.165 4.320 0.003 0.000 0.219 298 A C 1.081 178.608 177.584 -0.096 0.000 1.164 298 A CA 1.536 53.522 52.037 -0.085 0.000 0.644 298 A CB -0.624 18.371 19.000 -0.009 0.000 0.805 298 A HN 0.473 nan 8.150 nan 0.000 0.449 299 H N -4.212 114.846 119.070 -0.019 0.000 2.517 299 H HA 0.192 4.750 4.556 0.003 0.000 0.282 299 H C -0.555 174.812 175.328 0.065 0.000 1.023 299 H CA -0.188 55.892 56.048 0.053 0.000 1.169 299 H CB -0.140 29.607 29.762 -0.025 0.000 1.454 299 H HN 0.579 nan 8.280 nan 0.000 0.556 300 W N 0.660 121.674 121.300 -0.476 0.000 4.849 300 W HA -0.259 4.403 4.660 0.002 0.000 0.358 300 W C -0.414 175.509 176.519 -0.994 0.000 1.331 300 W CA 0.019 56.784 57.345 -0.967 0.000 0.844 300 W CB -1.747 27.468 29.460 -0.408 0.000 2.434 300 W HN 0.050 nan 8.180 nan 0.000 1.458 301 K N 0.235 120.349 120.400 -0.477 0.000 2.333 301 K HA 0.096 4.418 4.320 0.003 0.000 0.241 301 K C 0.997 177.497 176.600 -0.166 0.000 1.193 301 K CA -0.371 55.783 56.287 -0.222 0.000 1.142 301 K CB -0.920 31.528 32.500 -0.086 0.000 1.731 301 K HN 0.380 nan 8.250 nan 0.000 0.344 302 W N 0.954 122.323 121.300 0.114 0.000 2.358 302 W HA -0.162 4.501 4.660 0.004 0.000 0.303 302 W C 1.740 178.299 176.519 0.067 0.000 1.208 302 W CA 0.479 57.872 57.345 0.080 0.000 1.274 302 W CB -0.016 29.498 29.460 0.090 0.000 1.138 302 W HN 0.494 nan 8.180 nan 0.000 0.515 303 E N 0.368 120.728 120.200 0.268 0.000 2.085 303 E HA -0.269 4.083 4.350 0.003 0.000 0.194 303 E C 2.079 178.754 176.600 0.125 0.000 0.994 303 E CA 1.524 58.029 56.400 0.174 0.000 0.801 303 E CB -0.399 29.379 29.700 0.131 0.000 0.743 303 E HN 0.461 nan 8.360 nan 0.000 0.453 304 Q N 0.161 120.015 119.800 0.091 0.000 2.119 304 Q HA -0.120 4.222 4.340 0.003 0.000 0.201 304 Q C 2.375 178.414 176.000 0.064 0.000 0.972 304 Q CA 1.035 56.872 55.803 0.057 0.000 0.847 304 Q CB 0.082 28.834 28.738 0.023 0.000 0.903 304 Q HN 0.153 nan 8.270 nan 0.000 0.433 305 V N 1.056 121.023 119.914 0.088 0.000 2.255 305 V HA -0.270 3.852 4.120 0.003 0.000 0.247 305 V C 2.181 178.339 176.094 0.107 0.000 1.051 305 V CA 1.603 63.964 62.300 0.103 0.000 1.018 305 V CB -0.557 31.370 31.823 0.174 0.000 0.641 305 V HN 0.322 nan 8.190 nan 0.000 0.445 306 L N 0.756 122.065 121.223 0.143 0.000 2.012 306 L HA -0.127 4.215 4.340 0.003 0.000 0.210 306 L C 2.467 179.388 176.870 0.085 0.000 1.073 306 L CA 2.429 57.339 54.840 0.118 0.000 0.748 306 L CB -1.123 41.027 42.059 0.152 0.000 0.891 306 L HN 0.251 nan 8.230 nan 0.000 0.431 307 A N -0.810 122.059 122.820 0.082 0.000 1.883 307 A HA -0.273 4.049 4.320 0.003 0.000 0.217 307 A C 2.310 179.923 177.584 0.048 0.000 1.186 307 A CA 2.356 54.431 52.037 0.064 0.000 0.624 307 A CB -0.586 18.448 19.000 0.057 0.000 0.822 307 A HN 0.538 nan 8.150 nan 0.000 0.444 308 M N -1.198 118.427 119.600 0.041 0.000 2.175 308 M HA -0.173 4.309 4.480 0.003 0.000 0.264 308 M C 2.364 178.678 176.300 0.022 0.000 1.063 308 M CA 1.281 56.599 55.300 0.030 0.000 1.119 308 M CB -0.591 32.025 32.600 0.027 0.000 1.377 308 M HN 0.583 nan 8.290 nan 0.000 0.415 309 C N 0.181 119.488 119.300 0.012 0.000 2.446 309 C HA -0.130 4.332 4.460 0.003 0.000 0.277 309 C C 2.637 177.604 174.990 -0.038 0.000 1.275 309 C CA 0.785 59.783 59.018 -0.032 0.000 1.727 309 C CB -1.048 26.643 27.740 -0.081 0.000 2.010 309 C HN 0.556 nan 8.230 nan 0.000 0.486 310 Q N 0.710 120.512 119.800 0.003 0.000 2.170 310 Q HA -0.109 4.233 4.340 0.003 0.000 0.203 310 Q C 2.396 178.430 176.000 0.056 0.000 0.976 310 Q CA 1.590 57.425 55.803 0.053 0.000 0.858 310 Q CB -0.297 28.500 28.738 0.099 0.000 0.907 310 Q HN 0.744 nan 8.270 nan 0.000 0.433 311 A N 0.255 123.100 122.820 0.042 0.000 2.070 311 A HA -0.128 4.194 4.320 0.003 0.000 0.220 311 A C 1.827 179.434 177.584 0.039 0.000 1.159 311 A CA 1.025 53.086 52.037 0.040 0.000 0.656 311 A CB -0.266 18.753 19.000 0.033 0.000 0.800 311 A HN 0.294 nan 8.150 nan 0.000 0.453 312 I N -1.250 119.340 120.570 0.034 0.000 2.681 312 I HA -0.017 4.155 4.170 0.003 0.000 0.247 312 I C 2.116 178.262 176.117 0.049 0.000 1.091 312 I CA 0.519 61.843 61.300 0.039 0.000 1.442 312 I CB -0.218 37.803 38.000 0.034 0.000 1.219 312 I HN 0.183 nan 8.210 nan 0.000 0.451 313 I N 0.258 120.849 120.570 0.034 0.000 2.163 313 I HA -0.251 3.921 4.170 0.003 0.000 0.243 313 I C 1.300 177.490 176.117 0.121 0.000 1.085 313 I CA 1.410 62.748 61.300 0.063 0.000 1.347 313 I CB -0.223 37.784 38.000 0.012 0.000 1.044 313 I HN 0.084 nan 8.210 nan 0.000 0.408 314 S N 0.718 116.491 115.700 0.120 0.000 2.506 314 S HA 0.152 4.624 4.470 0.003 0.000 0.245 314 S C 0.472 175.121 174.600 0.082 0.000 1.088 314 S CA -0.453 57.819 58.200 0.120 0.000 1.099 314 S CB -0.137 63.145 63.200 0.137 0.000 0.805 314 S HN 0.428 nan 8.310 nan 0.000 0.461 315 S N 1.624 117.366 115.700 0.070 0.000 2.568 315 S HA 0.198 4.670 4.470 0.003 0.000 0.282 315 S C 0.979 175.608 174.600 0.049 0.000 1.338 315 S CA -0.514 57.718 58.200 0.054 0.000 1.045 315 S CB 0.497 63.727 63.200 0.049 0.000 0.873 315 S HN 0.304 nan 8.310 nan 0.000 0.516 316 N N 1.457 120.180 118.700 0.039 0.000 2.331 316 N HA -0.023 4.719 4.740 0.003 0.000 0.180 316 N C 0.964 176.493 175.510 0.031 0.000 1.019 316 N CA 0.940 54.010 53.050 0.033 0.000 0.881 316 N CB -0.537 37.966 38.487 0.027 0.000 0.972 316 N HN 0.841 nan 8.380 nan 0.000 0.435 317 S N 0.530 116.248 115.700 0.030 0.000 2.661 317 S HA 0.192 4.664 4.470 0.003 0.000 0.265 317 S C 0.283 174.903 174.600 0.034 0.000 1.225 317 S CA -0.797 57.419 58.200 0.026 0.000 0.986 317 S CB 1.120 64.332 63.200 0.020 0.000 1.008 317 S HN -0.017 nan 8.310 nan 0.000 0.565 318 E N 1.095 121.313 120.200 0.031 0.000 2.481 318 E HA 0.094 4.446 4.350 0.003 0.000 0.263 318 E C 0.079 176.711 176.600 0.054 0.000 0.992 318 E CA 0.589 57.012 56.400 0.039 0.000 0.938 318 E CB 0.274 29.992 29.700 0.030 0.000 0.933 318 E HN 0.485 nan 8.360 nan 0.000 0.453 319 R N 1.426 121.965 120.500 0.065 0.000 2.902 319 R HA 0.617 4.959 4.340 0.003 0.000 0.258 319 R C -0.072 176.286 176.300 0.096 0.000 1.071 319 R CA -0.939 55.209 56.100 0.080 0.000 1.024 319 R CB 1.101 31.449 30.300 0.079 0.000 1.184 319 R HN 0.294 nan 8.270 nan 0.000 0.492 320 L N 1.807 123.096 121.223 0.110 0.000 2.322 320 L HA 0.537 4.879 4.340 0.003 0.000 0.269 320 L C -2.040 174.891 176.870 0.102 0.000 1.012 320 L CA -2.258 52.660 54.840 0.130 0.000 0.815 320 L CB 1.767 43.925 42.059 0.165 0.000 1.295 320 L HN 0.369 nan 8.230 nan 0.000 0.438 321 P HA 0.075 nan 4.420 nan 0.000 0.272 321 P C -0.622 176.719 177.300 0.068 0.000 1.223 321 P CA -0.284 62.860 63.100 0.072 0.000 0.784 321 P CB 0.905 32.645 31.700 0.067 0.000 0.923 322 D N 0.801 121.235 120.400 0.055 0.000 2.310 322 D HA -0.074 4.568 4.640 0.003 0.000 0.212 322 D C 1.507 177.861 176.300 0.090 0.000 0.965 322 D CA 0.750 54.785 54.000 0.058 0.000 0.879 322 D CB -0.301 40.518 40.800 0.031 0.000 0.921 322 D HN 0.276 nan 8.370 nan 0.000 0.510 323 I N 0.561 121.183 120.570 0.088 0.000 3.111 323 I HA -0.073 4.099 4.170 0.003 0.000 0.272 323 I C 0.588 176.811 176.117 0.176 0.000 1.268 323 I CA 0.167 61.560 61.300 0.155 0.000 1.467 323 I CB -0.061 37.977 38.000 0.063 0.000 1.087 323 I HN -0.164 nan 8.210 nan 0.000 0.467 324 N N 1.779 120.509 118.700 0.051 0.000 2.468 324 N HA -0.052 4.690 4.740 0.003 0.000 0.265 324 N C 1.523 176.931 175.510 -0.171 0.000 1.199 324 N CA 0.248 53.249 53.050 -0.082 0.000 0.928 324 N CB 0.769 39.240 38.487 -0.027 0.000 1.059 324 N HN 0.433 nan 8.380 nan 0.000 0.467 325 I N 2.179 122.475 120.570 -0.457 0.000 2.335 325 I HA -0.250 3.922 4.170 0.003 0.000 0.251 325 I C 0.937 176.775 176.117 -0.464 0.000 1.129 325 I CA 1.051 62.014 61.300 -0.561 0.000 1.402 325 I CB -0.472 37.016 38.000 -0.854 0.000 1.069 325 I HN 0.377 nan 8.210 nan 0.000 0.424 326 Y N 1.287 121.529 120.300 -0.097 0.000 2.220 326 Y HA -0.156 4.396 4.550 0.003 0.000 0.291 326 Y C 2.876 178.789 175.900 0.021 0.000 1.129 326 Y CA 1.499 59.589 58.100 -0.017 0.000 1.161 326 Y CB -1.069 37.410 38.460 0.031 0.000 0.997 326 Y HN 0.222 nan 8.280 nan 0.000 0.522 327 Q N 0.661 120.542 119.800 0.135 0.000 2.096 327 Q HA -0.180 4.162 4.340 0.003 0.000 0.204 327 Q C 2.126 178.166 176.000 0.066 0.000 0.982 327 Q CA 1.612 57.474 55.803 0.098 0.000 0.850 327 Q CB -0.662 28.131 28.738 0.092 0.000 0.901 327 Q HN 0.458 nan 8.270 nan 0.000 0.422 328 L N 0.450 121.708 121.223 0.059 0.000 2.046 328 L HA -0.123 4.219 4.340 0.003 0.000 0.208 328 L C 1.815 178.753 176.870 0.114 0.000 1.077 328 L CA 1.949 56.853 54.840 0.107 0.000 0.747 328 L CB -0.409 41.748 42.059 0.164 0.000 0.896 328 L HN 0.146 nan 8.230 nan 0.000 0.432 329 K N -1.352 119.098 120.400 0.084 0.000 2.097 329 K HA -0.108 4.214 4.320 0.003 0.000 0.206 329 K C 1.930 178.576 176.600 0.077 0.000 1.049 329 K CA 1.401 57.747 56.287 0.098 0.000 0.933 329 K CB -0.230 32.327 32.500 0.095 0.000 0.717 329 K HN 0.242 nan 8.250 nan 0.000 0.442 330 V N 1.701 121.649 119.914 0.058 0.000 2.358 330 V HA -0.225 3.897 4.120 0.003 0.000 0.246 330 V C 2.164 178.222 176.094 -0.061 0.000 1.047 330 V CA 1.528 63.835 62.300 0.012 0.000 1.035 330 V CB -0.382 31.451 31.823 0.017 0.000 0.658 330 V HN 0.263 nan 8.190 nan 0.000 0.452 331 L N -0.220 120.967 121.223 -0.060 0.000 2.042 331 L HA -0.203 4.139 4.340 0.003 0.000 0.210 331 L C 2.419 179.246 176.870 -0.071 0.000 1.076 331 L CA 1.629 56.395 54.840 -0.122 0.000 0.749 331 L CB -0.782 41.247 42.059 -0.050 0.000 0.893 331 L HN 0.338 nan 8.230 nan 0.000 0.432 332 D N -0.423 119.978 120.400 0.002 0.000 2.092 332 D HA -0.192 4.450 4.640 0.003 0.000 0.193 332 D C 2.275 178.591 176.300 0.027 0.000 0.994 332 D CA 1.544 55.559 54.000 0.025 0.000 0.828 332 D CB -0.454 40.417 40.800 0.118 0.000 0.963 332 D HN 0.371 nan 8.370 nan 0.000 0.450 333 C N 1.039 120.364 119.300 0.041 0.000 2.429 333 C HA -0.034 4.428 4.460 0.003 0.000 0.277 333 C C 2.923 177.948 174.990 0.058 0.000 1.262 333 C CA 0.772 59.837 59.018 0.077 0.000 1.733 333 C CB -1.033 26.753 27.740 0.078 0.000 2.010 333 C HN 0.378 nan 8.230 nan 0.000 0.483 334 A N -0.041 122.750 122.820 -0.047 0.000 1.902 334 A HA -0.227 4.095 4.320 0.003 0.000 0.217 334 A C 2.205 179.831 177.584 0.071 0.000 1.181 334 A CA 1.988 53.967 52.037 -0.097 0.000 0.623 334 A CB -0.715 17.947 19.000 -0.564 0.000 0.818 334 A HN 0.640 nan 8.150 nan 0.000 0.443 335 M N -0.577 119.072 119.600 0.083 0.000 2.067 335 M HA -0.196 4.286 4.480 0.003 0.000 0.260 335 M C 1.385 177.679 176.300 -0.010 0.000 1.069 335 M CA 2.411 57.780 55.300 0.115 0.000 1.117 335 M CB -0.406 32.221 32.600 0.045 0.000 1.334 335 M HN 0.321 nan 8.290 nan 0.000 0.407 336 D N 0.481 120.841 120.400 -0.066 0.000 2.117 336 D HA -0.086 4.556 4.640 0.003 0.000 0.197 336 D C 1.960 177.990 176.300 -0.450 0.000 0.987 336 D CA 1.630 55.491 54.000 -0.231 0.000 0.829 336 D CB -0.215 40.487 40.800 -0.163 0.000 0.961 336 D HN 0.519 nan 8.370 nan 0.000 0.460 337 A N 0.301 123.022 122.820 -0.166 0.000 1.877 337 A HA -0.194 4.128 4.320 0.003 0.000 0.216 337 A C 2.577 180.098 177.584 -0.106 0.000 1.186 337 A CA 1.407 53.412 52.037 -0.052 0.000 0.620 337 A CB -0.946 18.216 19.000 0.270 0.000 0.822 337 A HN 0.358 nan 8.150 nan 0.000 0.443 338 C N -0.708 118.588 119.300 -0.007 0.000 2.425 338 C HA -0.048 4.414 4.460 0.003 0.000 0.277 338 C C 2.564 177.512 174.990 -0.071 0.000 1.280 338 C CA 0.839 59.867 59.018 0.017 0.000 1.744 338 C CB -1.375 26.428 27.740 0.104 0.000 1.989 338 C HN 0.621 nan 8.230 nan 0.000 0.491 339 I N 1.349 121.836 120.570 -0.137 0.000 2.142 339 I HA -0.213 3.959 4.170 0.003 0.000 0.240 339 I C 2.265 178.255 176.117 -0.211 0.000 1.078 339 I CA 1.485 62.693 61.300 -0.153 0.000 1.343 339 I CB -0.625 37.279 38.000 -0.160 0.000 1.046 339 I HN 0.424 nan 8.210 nan 0.000 0.405 340 N N 0.699 119.147 118.700 -0.419 0.000 2.364 340 N HA -0.086 4.656 4.740 0.003 0.000 0.183 340 N C 1.655 177.039 175.510 -0.210 0.000 1.022 340 N CA 1.127 53.897 53.050 -0.467 0.000 0.883 340 N CB 0.061 37.799 38.487 -1.249 0.000 0.965 340 N HN 0.392 nan 8.380 nan 0.000 0.438 341 L N -0.680 120.464 121.223 -0.132 0.000 2.607 341 L HA 0.203 4.545 4.340 0.003 0.000 0.228 341 L C 1.183 178.052 176.870 -0.001 0.000 1.123 341 L CA 0.029 54.867 54.840 -0.002 0.000 0.890 341 L CB 0.141 42.232 42.059 0.054 0.000 1.103 341 L HN 0.090 nan 8.230 nan 0.000 0.468 342 G N 0.964 109.747 108.800 -0.029 0.000 2.143 342 G HA2 -0.284 3.678 3.960 0.003 0.000 0.248 342 G HA3 -0.284 3.678 3.960 0.003 0.000 0.248 342 G C 0.218 175.111 174.900 -0.010 0.000 0.991 342 G CA -0.149 44.940 45.100 -0.019 0.000 0.689 342 G HN 0.267 nan 8.290 nan 0.000 0.522 343 L N 1.067 122.288 121.223 -0.005 0.000 2.466 343 L HA 0.380 4.722 4.340 0.003 0.000 0.248 343 L C 1.986 178.851 176.870 -0.009 0.000 1.240 343 L CA -0.641 54.200 54.840 0.003 0.000 1.180 343 L CB 0.139 42.215 42.059 0.028 0.000 1.413 343 L HN 0.148 nan 8.230 nan 0.000 0.406 344 L N -0.102 121.111 121.223 -0.015 0.000 2.156 344 L HA -0.128 4.214 4.340 0.003 0.000 0.208 344 L C 2.024 178.880 176.870 -0.023 0.000 1.095 344 L CA 0.988 55.819 54.840 -0.015 0.000 0.770 344 L CB -0.097 41.958 42.059 -0.006 0.000 0.914 344 L HN 0.522 nan 8.230 nan 0.000 0.439 345 E N 0.354 120.534 120.200 -0.033 0.000 2.051 345 E HA -0.245 4.107 4.350 0.003 0.000 0.192 345 E C 2.069 178.626 176.600 -0.071 0.000 0.991 345 E CA 1.180 57.551 56.400 -0.049 0.000 0.799 345 E CB -0.083 29.581 29.700 -0.060 0.000 0.748 345 E HN 0.395 nan 8.360 nan 0.000 0.449 346 E N 0.144 120.290 120.200 -0.090 0.000 2.106 346 E HA -0.151 4.201 4.350 0.003 0.000 0.192 346 E C 1.984 178.449 176.600 -0.225 0.000 0.984 346 E CA 0.832 57.124 56.400 -0.180 0.000 0.806 346 E CB -0.070 29.572 29.700 -0.098 0.000 0.750 346 E HN 0.256 nan 8.360 nan 0.000 0.458 347 A N 1.064 123.849 122.820 -0.058 0.000 1.902 347 A HA -0.180 4.142 4.320 0.003 0.000 0.217 347 A C 2.111 179.680 177.584 -0.024 0.000 1.181 347 A CA 1.241 53.282 52.037 0.007 0.000 0.623 347 A CB -0.617 18.384 19.000 0.001 0.000 0.818 347 A HN 0.373 nan 8.150 nan 0.000 0.443 348 L N -1.559 119.643 121.223 -0.035 0.000 2.046 348 L HA -0.069 4.273 4.340 0.003 0.000 0.208 348 L C 2.145 179.003 176.870 -0.019 0.000 1.077 348 L CA 2.064 56.888 54.840 -0.025 0.000 0.747 348 L CB -0.853 41.196 42.059 -0.016 0.000 0.896 348 L HN 0.420 nan 8.230 nan 0.000 0.432 349 F N -0.602 119.219 119.950 -0.216 0.000 2.069 349 F HA -0.292 4.237 4.527 0.003 0.000 0.298 349 F C 2.114 177.821 175.800 -0.155 0.000 1.113 349 F CA 1.849 59.706 58.000 -0.240 0.000 1.214 349 F CB -0.714 38.057 39.000 -0.381 0.000 0.978 349 F HN 0.180 nan 8.300 nan 0.000 0.474 350 Y N 0.356 120.558 120.300 -0.165 0.000 2.200 350 Y HA 0.039 4.591 4.550 0.004 0.000 0.290 350 Y C 2.826 178.597 175.900 -0.216 0.000 1.137 350 Y CA 0.786 58.737 58.100 -0.248 0.000 1.163 350 Y CB -1.576 36.829 38.460 -0.092 0.000 0.988 350 Y HN 0.108 nan 8.280 nan 0.000 0.518 351 G N -1.294 107.496 108.800 -0.018 0.000 2.446 351 G HA2 -0.294 3.668 3.960 0.003 0.000 0.217 351 G HA3 -0.294 3.668 3.960 0.003 0.000 0.217 351 G C 1.898 176.720 174.900 -0.130 0.000 1.168 351 G CA 1.692 46.736 45.100 -0.094 0.000 0.771 351 G HN 0.395 nan 8.290 nan 0.000 0.551 352 T N -0.074 114.412 114.554 -0.114 0.000 2.833 352 T HA -0.069 4.283 4.350 0.003 0.000 0.269 352 T C 2.510 177.138 174.700 -0.119 0.000 1.054 352 T CA 1.283 63.322 62.100 -0.101 0.000 1.135 352 T CB -0.183 68.647 68.868 -0.062 0.000 0.869 352 T HN 0.317 nan 8.240 nan 0.000 0.466 353 R N 0.420 120.814 120.500 -0.176 0.000 2.120 353 R HA -0.048 4.294 4.340 0.003 0.000 0.234 353 R C 2.683 178.931 176.300 -0.086 0.000 1.123 353 R CA 1.801 57.808 56.100 -0.156 0.000 0.975 353 R CB -0.450 29.707 30.300 -0.238 0.000 0.866 353 R HN 0.546 nan 8.270 nan 0.000 0.446 354 T N -1.788 112.700 114.554 -0.111 0.000 3.085 354 T HA 0.012 4.364 4.350 0.003 0.000 0.263 354 T C 1.855 176.513 174.700 -0.070 0.000 1.127 354 T CA 0.377 62.415 62.100 -0.102 0.000 1.103 354 T CB 0.067 68.731 68.868 -0.339 0.000 0.921 354 T HN -0.051 nan 8.240 nan 0.000 0.510 355 M N 1.367 120.917 119.600 -0.083 0.000 2.067 355 M HA -0.011 4.471 4.480 0.003 0.000 0.260 355 M C 2.404 178.726 176.300 0.037 0.000 1.069 355 M CA 1.874 57.154 55.300 -0.035 0.000 1.117 355 M CB -1.112 31.460 32.600 -0.046 0.000 1.334 355 M HN 0.355 nan 8.290 nan 0.000 0.407 356 E N 0.234 120.440 120.200 0.009 0.000 2.047 356 E HA -0.090 4.262 4.350 0.003 0.000 0.191 356 E C -0.825 175.760 176.600 -0.025 0.000 0.987 356 E CA 1.395 57.789 56.400 -0.009 0.000 0.799 356 E CB -1.288 28.395 29.700 -0.030 0.000 0.752 356 E HN 0.199 nan 8.360 nan 0.000 0.449 357 P HA -0.138 nan 4.420 nan 0.000 0.216 357 P C 0.815 178.168 177.300 0.089 0.000 1.150 357 P CA 1.299 64.371 63.100 -0.045 0.000 0.837 357 P CB -0.178 31.619 31.700 0.161 0.000 0.786 358 Y N -0.716 119.641 120.300 0.094 0.000 2.242 358 Y HA -0.154 4.398 4.550 0.003 0.000 0.291 358 Y C 2.810 178.832 175.900 0.204 0.000 1.137 358 Y CA 0.839 59.108 58.100 0.281 0.000 1.181 358 Y CB -0.174 38.354 38.460 0.113 0.000 0.989 358 Y HN -0.208 nan 8.280 nan 0.000 0.527 359 R N 0.589 121.198 120.500 0.182 0.000 2.091 359 R HA -0.203 4.139 4.340 0.003 0.000 0.238 359 R C 1.899 178.197 176.300 -0.004 0.000 1.136 359 R CA 1.899 58.047 56.100 0.081 0.000 0.959 359 R CB -0.407 29.909 30.300 0.027 0.000 0.856 359 R HN 0.373 nan 8.270 nan 0.000 0.437 360 I N -0.439 120.037 120.570 -0.156 0.000 2.233 360 I HA -0.199 3.973 4.170 0.003 0.000 0.243 360 I C 1.365 177.319 176.117 -0.272 0.000 1.093 360 I CA 0.950 62.059 61.300 -0.319 0.000 1.380 360 I CB -0.112 37.513 38.000 -0.626 0.000 1.067 360 I HN 0.077 nan 8.210 nan 0.000 0.413 361 F N -0.304 119.568 119.950 -0.131 0.000 2.789 361 F HA 0.121 4.651 4.527 0.004 0.000 0.300 361 F C 0.599 176.017 175.800 -0.636 0.000 1.132 361 F CA 0.022 57.786 58.000 -0.393 0.000 1.404 361 F CB -0.393 38.275 39.000 -0.553 0.000 1.114 361 F HN -0.117 nan 8.300 nan 0.000 0.584 362 F N 1.942 121.860 119.950 -0.052 0.000 2.471 362 F HA 0.357 4.886 4.527 0.003 0.000 0.318 362 F C -2.190 173.614 175.800 0.006 0.000 1.308 362 F CA -2.699 55.241 58.000 -0.100 0.000 1.162 362 F CB -0.326 38.539 39.000 -0.226 0.000 1.383 362 F HN -0.238 nan 8.300 nan 0.000 0.552 363 P HA 0.230 nan 4.420 nan 0.000 0.270 363 P C 0.830 178.198 177.300 0.114 0.000 1.223 363 P CA 0.718 63.872 63.100 0.089 0.000 0.785 363 P CB 1.110 32.840 31.700 0.050 0.000 0.923 364 G N 2.035 110.883 108.800 0.081 0.000 2.556 364 G HA2 -0.213 3.749 3.960 0.003 0.000 0.283 364 G HA3 -0.213 3.749 3.960 0.003 0.000 0.283 364 G C -0.555 174.400 174.900 0.091 0.000 1.177 364 G CA 0.185 45.327 45.100 0.069 0.000 0.978 364 G HN 0.681 nan 8.290 nan 0.000 0.554 365 S N 1.096 116.846 115.700 0.085 0.000 2.520 365 S HA 0.574 5.046 4.470 0.003 0.000 0.324 365 S C -0.571 174.103 174.600 0.123 0.000 1.069 365 S CA -0.445 57.806 58.200 0.085 0.000 1.121 365 S CB 1.182 64.400 63.200 0.031 0.000 0.971 365 S HN 0.779 nan 8.310 nan 0.000 0.463 366 H N 4.845 123.965 119.070 0.083 0.000 2.529 366 H HA 0.335 4.893 4.556 0.003 0.000 0.348 366 H C -2.289 173.081 175.328 0.071 0.000 1.079 366 H CA -2.071 54.042 56.048 0.108 0.000 1.198 366 H CB 2.350 32.250 29.762 0.230 0.000 1.521 366 H HN 0.247 nan 8.280 nan 0.000 0.514 367 P HA -0.139 nan 4.420 nan 0.000 0.218 367 P C 1.495 178.954 177.300 0.265 0.000 1.149 367 P CA 0.606 63.835 63.100 0.215 0.000 0.817 367 P CB 0.644 32.359 31.700 0.026 0.000 0.785 368 V N 0.793 120.932 119.914 0.375 0.000 2.343 368 V HA -0.199 3.923 4.120 0.003 0.000 0.247 368 V C 2.991 178.989 176.094 -0.161 0.000 1.051 368 V CA 1.962 64.284 62.300 0.036 0.000 1.036 368 V CB -1.101 30.631 31.823 -0.151 0.000 0.654 368 V HN 0.094 nan 8.190 nan 0.000 0.451 369 R N 0.140 120.482 120.500 -0.263 0.000 2.075 369 R HA -0.089 4.253 4.340 0.003 0.000 0.232 369 R C 2.372 178.673 176.300 0.003 0.000 1.126 369 R CA 1.558 57.589 56.100 -0.116 0.000 0.963 369 R CB -0.745 29.529 30.300 -0.043 0.000 0.858 369 R HN 0.510 nan 8.270 nan 0.000 0.435 370 G N 0.341 109.161 108.800 0.033 0.000 2.476 370 G HA2 -0.256 3.706 3.960 0.003 0.000 0.218 370 G HA3 -0.256 3.706 3.960 0.003 0.000 0.218 370 G C 1.384 176.259 174.900 -0.042 0.000 1.164 370 G CA 1.127 46.227 45.100 0.001 0.000 0.768 370 G HN 0.237 nan 8.290 nan 0.000 0.560 371 V N 0.415 120.316 119.914 -0.020 0.000 2.358 371 V HA -0.207 3.915 4.120 0.003 0.000 0.246 371 V C 2.752 178.820 176.094 -0.042 0.000 1.047 371 V CA 2.304 64.585 62.300 -0.033 0.000 1.035 371 V CB -0.461 31.382 31.823 0.033 0.000 0.658 371 V HN 0.448 nan 8.190 nan 0.000 0.452 372 Q N 0.038 119.807 119.800 -0.052 0.000 2.050 372 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 372 Q C 2.100 178.028 176.000 -0.119 0.000 0.980 372 Q CA 2.243 57.968 55.803 -0.129 0.000 0.840 372 Q CB -0.384 28.195 28.738 -0.264 0.000 0.898 372 Q HN 0.469 nan 8.270 nan 0.000 0.424 373 V N 0.635 120.504 119.914 -0.076 0.000 2.343 373 V HA -0.295 3.827 4.120 0.003 0.000 0.247 373 V C 2.329 178.397 176.094 -0.043 0.000 1.051 373 V CA 2.058 64.326 62.300 -0.053 0.000 1.036 373 V CB -0.661 31.151 31.823 -0.018 0.000 0.654 373 V HN 0.558 nan 8.190 nan 0.000 0.451 374 M N -0.239 119.337 119.600 -0.041 0.000 2.117 374 M HA -0.241 4.241 4.480 0.003 0.000 0.262 374 M C 2.296 178.577 176.300 -0.031 0.000 1.065 374 M CA 1.961 57.242 55.300 -0.032 0.000 1.114 374 M CB -0.222 32.353 32.600 -0.043 0.000 1.361 374 M HN 0.190 nan 8.290 nan 0.000 0.408 375 K N -0.498 119.878 120.400 -0.041 0.000 2.057 375 K HA -0.138 4.184 4.320 0.003 0.000 0.207 375 K C 1.794 178.370 176.600 -0.039 0.000 1.049 375 K CA 1.689 57.953 56.287 -0.037 0.000 0.931 375 K CB -0.332 32.135 32.500 -0.055 0.000 0.714 375 K HN 0.267 nan 8.250 nan 0.000 0.440 376 V N 0.717 120.596 119.914 -0.057 0.000 2.307 376 V HA -0.185 3.937 4.120 0.003 0.000 0.245 376 V C 2.381 178.450 176.094 -0.042 0.000 1.045 376 V CA 2.221 64.488 62.300 -0.055 0.000 1.024 376 V CB -0.989 30.791 31.823 -0.072 0.000 0.651 376 V HN 0.517 nan 8.190 nan 0.000 0.449 377 G N -0.474 108.302 108.800 -0.039 0.000 2.440 377 G HA2 -0.344 3.618 3.960 0.003 0.000 0.218 377 G HA3 -0.344 3.618 3.960 0.003 0.000 0.218 377 G C 1.656 176.524 174.900 -0.054 0.000 1.154 377 G CA 1.236 46.314 45.100 -0.037 0.000 0.767 377 G HN 0.493 nan 8.290 nan 0.000 0.552 378 K N -0.101 120.272 120.400 -0.044 0.000 2.057 378 K HA 0.058 4.380 4.320 0.003 0.000 0.207 378 K C 2.554 179.139 176.600 -0.025 0.000 1.049 378 K CA 0.782 57.036 56.287 -0.055 0.000 0.931 378 K CB -0.253 32.261 32.500 0.024 0.000 0.714 378 K HN 0.344 nan 8.250 nan 0.000 0.440 379 L N 0.852 122.081 121.223 0.010 0.000 2.017 379 L HA -0.235 4.107 4.340 0.003 0.000 0.208 379 L C 2.626 179.491 176.870 -0.008 0.000 1.073 379 L CA 1.511 56.368 54.840 0.027 0.000 0.745 379 L CB -0.360 41.699 42.059 0.000 0.000 0.894 379 L HN 0.295 nan 8.230 nan 0.000 0.432 380 Q N -0.626 119.147 119.800 -0.045 0.000 2.119 380 Q HA -0.230 4.112 4.340 0.003 0.000 0.201 380 Q C 2.207 178.141 176.000 -0.110 0.000 0.972 380 Q CA 1.258 57.017 55.803 -0.073 0.000 0.847 380 Q CB -0.262 28.437 28.738 -0.066 0.000 0.903 380 Q HN 0.328 nan 8.270 nan 0.000 0.433 381 L N 0.392 121.541 121.223 -0.123 0.000 2.012 381 L HA -0.199 4.143 4.340 0.003 0.000 0.210 381 L C 1.904 178.689 176.870 -0.141 0.000 1.073 381 L CA 1.939 56.696 54.840 -0.138 0.000 0.748 381 L CB -0.526 41.380 42.059 -0.255 0.000 0.891 381 L HN 0.265 nan 8.230 nan 0.000 0.431 382 H N -0.670 118.410 119.070 0.017 0.000 2.547 382 H HA 0.073 4.631 4.556 0.003 0.000 0.272 382 H C 1.518 176.827 175.328 -0.031 0.000 0.989 382 H CA 0.785 56.842 56.048 0.015 0.000 1.214 382 H CB 0.110 29.879 29.762 0.011 0.000 1.389 382 H HN 0.607 nan 8.280 nan 0.000 0.577 383 Q N -0.461 119.338 119.800 -0.002 0.000 2.280 383 Q HA 0.172 4.514 4.340 0.003 0.000 0.201 383 Q C 0.788 176.669 176.000 -0.197 0.000 0.890 383 Q CA 0.207 55.970 55.803 -0.067 0.000 0.947 383 Q CB 0.975 29.675 28.738 -0.064 0.000 1.081 383 Q HN 0.535 nan 8.270 nan 0.000 0.502 384 G N 1.577 110.166 108.800 -0.352 0.000 2.143 384 G HA2 -0.287 3.675 3.960 0.003 0.000 0.248 384 G HA3 -0.287 3.675 3.960 0.003 0.000 0.248 384 G C 0.201 174.439 174.900 -1.104 0.000 0.991 384 G CA 0.103 44.666 45.100 -0.895 0.000 0.689 384 G HN 0.297 nan 8.290 nan 0.000 0.522 385 M N 0.777 120.001 119.600 -0.627 0.000 3.561 385 M HA 0.429 4.911 4.480 0.003 0.000 0.230 385 M C 1.215 177.351 176.300 -0.274 0.000 1.387 385 M CA -0.486 54.590 55.300 -0.374 0.000 1.570 385 M CB -0.308 32.179 32.600 -0.188 0.000 1.057 385 M HN 0.115 nan 8.290 nan 0.000 0.607 386 F N 0.789 120.720 119.950 -0.031 0.000 2.102 386 F HA -0.028 4.501 4.527 0.003 0.000 0.298 386 F C -0.330 175.449 175.800 -0.035 0.000 1.105 386 F CA 1.062 59.039 58.000 -0.038 0.000 1.239 386 F CB -2.360 36.620 39.000 -0.034 0.000 0.991 386 F HN 0.335 nan 8.300 nan 0.000 0.474 387 P HA -0.148 nan 4.420 nan 0.000 0.217 387 P C 1.216 178.535 177.300 0.033 0.000 1.150 387 P CA 1.574 64.715 63.100 0.068 0.000 0.832 387 P CB -0.102 31.627 31.700 0.048 0.000 0.787 388 Q N -0.408 119.398 119.800 0.009 0.000 2.083 388 Q HA -0.038 4.304 4.340 0.003 0.000 0.198 388 Q C 2.310 178.307 176.000 -0.006 0.000 0.969 388 Q CA 1.766 57.565 55.803 -0.007 0.000 0.838 388 Q CB -1.211 27.511 28.738 -0.027 0.000 0.900 388 Q HN 0.145 nan 8.270 nan 0.000 0.436 389 A N 0.393 123.211 122.820 -0.004 0.000 1.902 389 A HA -0.223 4.099 4.320 0.003 0.000 0.217 389 A C 2.081 179.670 177.584 0.007 0.000 1.181 389 A CA 1.741 53.775 52.037 -0.004 0.000 0.623 389 A CB -0.539 18.463 19.000 0.003 0.000 0.818 389 A HN 0.380 nan 8.150 nan 0.000 0.443 390 M N -0.185 119.431 119.600 0.027 0.000 2.117 390 M HA -0.109 4.373 4.480 0.003 0.000 0.262 390 M C 1.981 178.285 176.300 0.007 0.000 1.065 390 M CA 2.167 57.474 55.300 0.013 0.000 1.114 390 M CB -0.352 32.258 32.600 0.018 0.000 1.361 390 M HN 0.422 nan 8.290 nan 0.000 0.408 391 K N -0.555 119.852 120.400 0.010 0.000 2.063 391 K HA -0.188 4.134 4.320 0.003 0.000 0.208 391 K C 1.759 178.367 176.600 0.012 0.000 1.048 391 K CA 1.651 57.944 56.287 0.011 0.000 0.928 391 K CB -0.127 32.378 32.500 0.008 0.000 0.713 391 K HN 0.394 nan 8.250 nan 0.000 0.442 392 N N 0.711 119.414 118.700 0.005 0.000 2.171 392 N HA -0.094 4.648 4.740 0.003 0.000 0.184 392 N C 1.862 177.379 175.510 0.011 0.000 1.021 392 N CA 0.919 53.970 53.050 0.002 0.000 0.854 392 N CB -0.102 38.377 38.487 -0.013 0.000 0.994 392 N HN 0.179 nan 8.380 nan 0.000 0.426 393 L N 0.823 122.051 121.223 0.008 0.000 2.093 393 L HA -0.069 4.273 4.340 0.003 0.000 0.208 393 L C 2.466 179.368 176.870 0.053 0.000 1.085 393 L CA 0.915 55.765 54.840 0.017 0.000 0.755 393 L CB -0.202 41.851 42.059 -0.009 0.000 0.904 393 L HN 0.094 nan 8.230 nan 0.000 0.435 394 R N -0.367 120.158 120.500 0.042 0.000 2.075 394 R HA -0.165 4.177 4.340 0.003 0.000 0.232 394 R C 2.228 178.598 176.300 0.117 0.000 1.126 394 R CA 1.212 57.358 56.100 0.077 0.000 0.963 394 R CB -0.484 29.840 30.300 0.040 0.000 0.858 394 R HN 0.187 nan 8.270 nan 0.000 0.435 395 L N 0.894 122.159 121.223 0.070 0.000 2.017 395 L HA -0.090 4.252 4.340 0.003 0.000 0.208 395 L C 2.251 179.157 176.870 0.059 0.000 1.073 395 L CA 1.990 56.865 54.840 0.058 0.000 0.745 395 L CB -0.708 41.372 42.059 0.035 0.000 0.894 395 L HN 0.110 nan 8.230 nan 0.000 0.432 396 A N -1.007 121.846 122.820 0.056 0.000 1.908 396 A HA -0.278 4.043 4.320 0.003 0.000 0.218 396 A C 2.286 179.903 177.584 0.056 0.000 1.181 396 A CA 1.992 54.050 52.037 0.035 0.000 0.627 396 A CB -1.223 17.789 19.000 0.020 0.000 0.818 396 A HN 0.548 nan 8.150 nan 0.000 0.445 397 F N 1.065 120.995 119.950 -0.034 0.000 2.186 397 F HA -0.134 4.396 4.527 0.003 0.000 0.299 397 F C 1.733 177.526 175.800 -0.012 0.000 1.090 397 F CA 1.855 59.838 58.000 -0.028 0.000 1.307 397 F CB -0.129 38.859 39.000 -0.020 0.000 1.019 397 F HN 0.230 nan 8.300 nan 0.000 0.489 398 D N 0.429 120.871 120.400 0.070 0.000 2.144 398 D HA -0.174 4.468 4.640 0.003 0.000 0.199 398 D C 2.390 178.650 176.300 -0.066 0.000 0.984 398 D CA 1.651 55.648 54.000 -0.006 0.000 0.834 398 D CB -0.273 40.556 40.800 0.049 0.000 0.955 398 D HN 0.346 nan 8.370 nan 0.000 0.465 399 I N -0.012 120.533 120.570 -0.041 0.000 2.235 399 I HA -0.158 4.014 4.170 0.003 0.000 0.241 399 I C 2.361 178.440 176.117 -0.062 0.000 1.085 399 I CA 0.718 62.003 61.300 -0.025 0.000 1.378 399 I CB -0.130 37.881 38.000 0.018 0.000 1.076 399 I HN -0.114 nan 8.210 nan 0.000 0.415 400 M N 0.513 120.041 119.600 -0.120 0.000 2.394 400 M HA -0.107 4.375 4.480 0.003 0.000 0.264 400 M C 2.289 178.463 176.300 -0.210 0.000 1.073 400 M CA 1.198 56.413 55.300 -0.142 0.000 1.111 400 M CB -0.353 32.065 32.600 -0.303 0.000 1.401 400 M HN 0.227 nan 8.290 nan 0.000 0.448 401 R N -0.146 120.099 120.500 -0.424 0.000 2.152 401 R HA -0.057 4.285 4.340 0.003 0.000 0.232 401 R C 1.523 177.711 176.300 -0.188 0.000 1.117 401 R CA 1.312 57.148 56.100 -0.441 0.000 0.981 401 R CB -0.778 29.118 30.300 -0.672 0.000 0.870 401 R HN 0.202 nan 8.270 nan 0.000 0.451 402 V N 1.314 121.151 119.914 -0.128 0.000 2.426 402 V HA -0.142 3.980 4.120 0.003 0.000 0.242 402 V C 2.567 178.636 176.094 -0.041 0.000 1.036 402 V CA 2.010 64.270 62.300 -0.067 0.000 1.044 402 V CB 0.113 31.907 31.823 -0.049 0.000 0.688 402 V HN 0.676 nan 8.190 nan 0.000 0.462 403 T N -2.561 111.990 114.554 -0.005 0.000 2.978 403 T HA -0.084 4.268 4.350 0.003 0.000 0.262 403 T C 1.655 176.309 174.700 -0.078 0.000 1.063 403 T CA 1.392 63.482 62.100 -0.017 0.000 1.140 403 T CB -0.167 68.729 68.868 0.047 0.000 0.886 403 T HN 0.540 nan 8.240 nan 0.000 0.470 404 H N 1.197 120.194 119.070 -0.122 0.000 2.393 404 H HA 0.545 5.103 4.556 0.003 0.000 0.301 404 H C 1.542 176.858 175.328 -0.019 0.000 1.019 404 H CA 0.444 56.422 56.048 -0.117 0.000 1.311 404 H CB -0.256 29.360 29.762 -0.244 0.000 1.475 404 H HN 0.690 nan 8.280 nan 0.000 0.572 405 G N 0.574 109.420 108.800 0.077 0.000 2.829 405 G HA2 -0.305 3.657 3.960 0.003 0.000 0.628 405 G HA3 -0.305 3.657 3.960 0.003 0.000 0.628 405 G C 0.926 175.878 174.900 0.085 0.000 1.412 405 G CA 0.085 45.207 45.100 0.036 0.000 0.864 405 G HN 0.578 nan 8.290 nan 0.000 0.544 406 R N -0.180 120.358 120.500 0.064 0.000 2.193 406 R HA -0.021 4.321 4.340 0.003 0.000 0.229 406 R C 1.688 178.043 176.300 0.091 0.000 1.110 406 R CA 2.177 58.327 56.100 0.084 0.000 0.988 406 R CB -0.218 30.121 30.300 0.065 0.000 0.871 406 R HN 0.519 nan 8.270 nan 0.000 0.458 407 E N 0.328 120.581 120.200 0.088 0.000 2.418 407 E HA -0.029 4.323 4.350 0.003 0.000 0.197 407 E C -0.041 176.620 176.600 0.101 0.000 1.026 407 E CA 0.556 57.001 56.400 0.074 0.000 0.862 407 E CB -0.041 29.696 29.700 0.062 0.000 0.799 407 E HN 0.327 nan 8.360 nan 0.000 0.518 408 H N -0.093 119.025 119.070 0.080 0.000 2.517 408 H HA 0.127 4.685 4.556 0.003 0.000 0.317 408 H C 1.019 176.414 175.328 0.112 0.000 1.080 408 H CA 0.027 56.144 56.048 0.115 0.000 1.301 408 H CB 1.338 31.205 29.762 0.175 0.000 1.425 408 H HN 0.069 nan 8.280 nan 0.000 0.471 409 S N 4.276 120.028 115.700 0.087 0.000 2.419 409 S HA -0.175 4.297 4.470 0.003 0.000 0.233 409 S C 1.996 176.750 174.600 0.256 0.000 1.016 409 S CA 0.696 58.980 58.200 0.140 0.000 0.974 409 S CB -0.117 63.113 63.200 0.051 0.000 0.786 409 S HN 0.525 nan 8.310 nan 0.000 0.492 410 L N 1.205 122.726 121.223 0.498 0.000 2.131 410 L HA 0.076 4.418 4.340 0.003 0.000 0.210 410 L C 2.184 179.136 176.870 0.137 0.000 1.092 410 L CA 1.250 56.251 54.840 0.269 0.000 0.759 410 L CB -0.652 41.513 42.059 0.178 0.000 0.903 410 L HN 0.274 nan 8.230 nan 0.000 0.435 411 I N -0.320 120.349 120.570 0.164 0.000 2.286 411 I HA -0.278 3.893 4.170 0.003 0.000 0.248 411 I C 2.358 178.573 176.117 0.164 0.000 1.115 411 I CA 1.319 62.702 61.300 0.138 0.000 1.392 411 I CB -0.706 37.378 38.000 0.139 0.000 1.065 411 I HN 0.433 nan 8.210 nan 0.000 0.418 412 E N 0.381 120.666 120.200 0.142 0.000 2.077 412 E HA -0.227 4.125 4.350 0.003 0.000 0.193 412 E C 1.692 178.344 176.600 0.086 0.000 0.989 412 E CA 1.316 57.779 56.400 0.106 0.000 0.800 412 E CB -0.029 29.725 29.700 0.090 0.000 0.746 412 E HN 0.445 nan 8.360 nan 0.000 0.452 413 D N 0.623 121.078 120.400 0.091 0.000 2.117 413 D HA -0.147 4.495 4.640 0.003 0.000 0.197 413 D C 1.920 178.257 176.300 0.061 0.000 0.987 413 D CA 0.626 54.671 54.000 0.075 0.000 0.829 413 D CB -0.219 40.631 40.800 0.083 0.000 0.961 413 D HN 0.066 nan 8.370 nan 0.000 0.460 414 L N 0.784 122.050 121.223 0.071 0.000 2.056 414 L HA -0.048 4.293 4.340 0.003 0.000 0.207 414 L C 2.086 178.976 176.870 0.034 0.000 1.078 414 L CA 1.254 56.135 54.840 0.068 0.000 0.749 414 L CB -0.524 41.608 42.059 0.122 0.000 0.901 414 L HN -0.020 nan 8.230 nan 0.000 0.433 415 I N -1.087 119.507 120.570 0.041 0.000 2.286 415 I HA -0.331 3.840 4.170 0.003 0.000 0.248 415 I C 2.356 178.444 176.117 -0.048 0.000 1.115 415 I CA 1.217 62.486 61.300 -0.052 0.000 1.392 415 I CB -0.279 37.713 38.000 -0.013 0.000 1.065 415 I HN 0.265 nan 8.210 nan 0.000 0.418 416 L N 0.001 121.221 121.223 -0.005 0.000 2.083 416 L HA -0.221 4.121 4.340 0.003 0.000 0.209 416 L C 2.462 179.325 176.870 -0.013 0.000 1.083 416 L CA 1.315 56.153 54.840 -0.003 0.000 0.752 416 L CB -0.431 41.641 42.059 0.023 0.000 0.899 416 L HN 0.262 nan 8.230 nan 0.000 0.433 417 L N -0.918 120.299 121.223 -0.010 0.000 2.093 417 L HA -0.210 4.132 4.340 0.003 0.000 0.208 417 L C 2.465 179.303 176.870 -0.054 0.000 1.085 417 L CA 1.006 55.830 54.840 -0.028 0.000 0.755 417 L CB -0.434 41.610 42.059 -0.024 0.000 0.904 417 L HN 0.243 nan 8.230 nan 0.000 0.435 418 L N -0.360 120.819 121.223 -0.073 0.000 2.046 418 L HA -0.208 4.133 4.340 0.003 0.000 0.208 418 L C 2.579 179.388 176.870 -0.102 0.000 1.077 418 L CA 1.381 56.157 54.840 -0.105 0.000 0.747 418 L CB -0.386 41.559 42.059 -0.189 0.000 0.896 418 L HN 0.268 nan 8.230 nan 0.000 0.432 419 E N -0.414 119.730 120.200 -0.094 0.000 2.072 419 E HA -0.268 4.084 4.350 0.003 0.000 0.191 419 E C 2.061 178.615 176.600 -0.077 0.000 0.985 419 E CA 1.153 57.503 56.400 -0.082 0.000 0.801 419 E CB -0.031 29.629 29.700 -0.066 0.000 0.750 419 E HN 0.435 nan 8.360 nan 0.000 0.452 420 E N 0.390 120.551 120.200 -0.064 0.000 2.031 420 E HA -0.230 4.122 4.350 0.003 0.000 0.193 420 E C 2.166 178.701 176.600 -0.108 0.000 0.994 420 E CA 1.198 57.558 56.400 -0.066 0.000 0.800 420 E CB -0.136 29.547 29.700 -0.029 0.000 0.752 420 E HN 0.250 nan 8.360 nan 0.000 0.447 421 C N 0.975 120.222 119.300 -0.089 0.000 2.429 421 C HA -0.150 4.312 4.460 0.003 0.000 0.277 421 C C 2.424 177.328 174.990 -0.144 0.000 1.262 421 C CA 1.386 60.352 59.018 -0.087 0.000 1.733 421 C CB -1.026 26.705 27.740 -0.015 0.000 2.010 421 C HN 0.574 nan 8.230 nan 0.000 0.483 422 D N 0.199 120.530 120.400 -0.114 0.000 2.104 422 D HA -0.084 4.558 4.640 0.003 0.000 0.194 422 D C 2.277 178.496 176.300 -0.136 0.000 0.994 422 D CA 1.857 55.792 54.000 -0.109 0.000 0.830 422 D CB -0.260 40.485 40.800 -0.092 0.000 0.959 422 D HN 0.525 nan 8.370 nan 0.000 0.452 423 A N 0.050 122.785 122.820 -0.142 0.000 1.908 423 A HA -0.230 4.092 4.320 0.003 0.000 0.218 423 A C 2.083 179.535 177.584 -0.220 0.000 1.181 423 A CA 1.961 53.911 52.037 -0.146 0.000 0.627 423 A CB -0.881 18.047 19.000 -0.119 0.000 0.818 423 A HN 0.317 nan 8.150 nan 0.000 0.445 424 N N -0.360 118.123 118.700 -0.361 0.000 2.142 424 N HA -0.042 4.700 4.740 0.003 0.000 0.186 424 N C 1.534 176.727 175.510 -0.527 0.000 1.023 424 N CA 1.478 54.135 53.050 -0.654 0.000 0.852 424 N CB -0.281 37.358 38.487 -1.412 0.000 0.998 424 N HN 0.530 nan 8.380 nan 0.000 0.424 425 I N 0.391 120.756 120.570 -0.341 0.000 2.315 425 I HA -0.212 3.960 4.170 0.003 0.000 0.248 425 I C 2.886 178.939 176.117 -0.107 0.000 1.117 425 I CA 0.907 62.117 61.300 -0.151 0.000 1.404 425 I CB -0.247 37.711 38.000 -0.070 0.000 1.071 425 I HN 0.241 nan 8.210 nan 0.000 0.419 426 R N 0.924 121.354 120.500 -0.116 0.000 2.115 426 R HA 0.099 4.441 4.340 0.003 0.000 0.230 426 R C 2.082 178.337 176.300 -0.075 0.000 1.111 426 R CA 1.396 57.447 56.100 -0.081 0.000 0.976 426 R CB -1.454 28.799 30.300 -0.078 0.000 0.870 426 R HN 0.496 nan 8.270 nan 0.000 0.445 427 A N 0.167 122.926 122.820 -0.101 0.000 2.251 427 A HA 0.386 4.708 4.320 0.003 0.000 0.209 427 A C 1.034 178.585 177.584 -0.056 0.000 1.187 427 A CA 0.334 52.324 52.037 -0.079 0.000 0.823 427 A CB 0.032 18.975 19.000 -0.096 0.000 0.846 427 A HN 0.462 nan 8.150 nan 0.000 0.486 428 S N 0.000 115.669 115.700 -0.052 0.000 2.498 428 S HA 0.000 4.472 4.470 0.003 0.000 0.327 428 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 428 S CB 0.000 63.211 63.200 0.018 0.000 0.593 428 S HN 0.000 nan 8.310 nan 0.000 0.517